This file contains the statistical classification of structural attributes (SA)



SMILES is used in the model
The classification is follows:
- if SA has CW(SA)>0 in all probes of the Monte Carlo optimization
then the SA is a promoter of the Endpoint increase (List 1)
- if SA has CW(SA)<0 in all probes of the Monte Carlo optimization
then the SA is a promoter of the Endpoint decrease (List 2)
- if SA has CW(SA)>0 together with CW(SA)<0 
then the role of SA is undefined (list 3)
- if SA is blocked, i.e., CW(SA)=0 
then the SA without of the model (list 4)

Each list is starting by No.=1, the ID is the numbering in total list of attributes.

NSs, NSc, and NVs are numbers of SMILES which contain SA 
in subtraining, calibration, and test sets, respectively

  No. :  ID : SAk        : CWs Probe 1: CWs Probe 2:        NSs :        NSc :        NSv : Defect[SAk]:
     1:  269:N...........:     0.75304:     0.75026:         100:          98:         100:      0.0001
     2:  468:c...(.......:     0.81019:     0.31396:          97:          95:          92:      0.0002
     3:  189:C...C.......:     1.55931:     0.87307:          94:          92:          92:      0.0000
     4:  546:c...c...1...:     0.56111:     0.44124:          86:          84:          86:      0.0001
     5:   74:2...........:     0.30859:     0.81103:          82:          81:          88:      0.0004
     6:  324:O...=.......:     1.19225:     1.37259:          81:          79:          80:      0.0000
     7:  474:c...(...C...:     1.37424:     1.00096:          81:          80:          75:      0.0003
     8:  498:c...1...c...:     0.19063:     0.25494:          81:          77:          85:      0.0003
     9:  263:N...(.......:     1.56533:     2.18822:          80:          81:          83:      0.0003
    10:   36:(...C...(...:     1.25216:     0.93291:          78:          79:          69:      0.0005
    11:  544:c...c...(...:     0.62301:     1.06420:          76:          82:          69:      0.0004
    12:  310:O...(.......:     0.25062:     0.44196:          75:          80:          83:      0.0006
    13:  286:N...C.......:     2.68347:     1.75122:          70:          68:          64:      0.0003
    14:  500:c...2.......:     1.56542:     1.49933:          70:          72:          81:      0.0008
    15:  505:c...2...c...:     0.37473:     0.87965:          70:          72:          80:      0.0007
    16:  323:O...=...(...:     2.93309:     2.87614:          67:          65:          72:      0.0004
    17:  131:=...O...(...:     2.62130:     3.12413:          66:          72:          74:      0.0007
    18:  196:C...C...C...:     0.06663:     1.05790:          58:          58:          62:      0.0004
    19:  547:c...c...2...:     1.30802:     1.00034:          56:          67:          70:      0.0012
    20:  160:C...1.......:     2.62014:     2.99933:          54:          46:          52:      0.0001
    21:  361:[...(...C...:     0.31725:     0.49533:          54:          53:          48:      0.0005
    22:   89:3...........:     2.00236:     0.56489:          51:          47:          40:      0.0011
    23:  198:C...N...(...:     5.55800:     3.87691:          50:          60:          51:      0.0002
    24:  480:c...(...c...:     0.49853:     0.25427:          46:          59:          45:      0.0000
    25:  330:O...C.......:     1.81125:     1.81624:          45:          46:          54:      0.0010
    26:  421:[...N.......:     1.99956:     2.62352:          45:          54:          43:      0.0001
    27:   88:3...(.......:     1.24581:     1.87214:          42:          37:          30:      0.0015
    28:  236:H...........:     0.56168:     0.50310:          42:          30:          31:      0.0014
    29:  415:[...H.......:     0.43433:     0.18517:          42:          29:          29:      0.0017
    30:  290:N...C...C...:     2.49519:     1.75368:          41:          46:          51:      0.0012
    31:  521:c...C...(...:     7.81079:     7.68776:          41:          51:          43:      0.0003
    32:  413:[...C...C...:     1.93348:     0.99770:          38:          40:          45:      0.0009
    33:  507:c...3.......:     1.68443:     1.62912:          38:          32:          29:      0.0012
    34:  511:c...3...c...:     1.12317:     0.87718:          38:          32:          29:      0.0012
    35:  186:C...@@......:     1.00242:     0.31560:          37:          24:          24:      0.0020
    36:  314:O...(...N...:     6.31064:     4.49581:          36:          40:          42:      0.0009
    37:  329:O...C...(...:     1.93279:     2.00306:          33:          40:          41:      0.0012
    38:   85:2...c...1...:     3.50435:     3.87374:          32:          35:          38:      0.0009
    39:  564:n...........:     2.68414:     2.43267:          32:          23:          31:      0.0001
    40:  302:N...[...C...:     4.12552:     5.06105:          30:          44:          36:      0.0010
    41:  170:C...3.......:     0.87595:     1.00414:          29:          22:          26:      0.0004
    42:  222:C...c...1...:     4.99966:     5.37536:          28:          29:          28:      0.0001
    43:  319:O...1.......:     0.49772:     0.81131:          27:          37:          32:      0.0009
    44:   96:3...c...(...:     2.06225:     2.50450:          25:          17:          19:      0.0012
    45:  477:c...(...N...:     2.56658:     1.56032:          24:          21:          28:      0.0009
    46:  118:=...1.......:     2.37653:     0.37667:          23:          21:          13:      0.0026
    47:  169:C...3...(...:     0.99889:     2.43862:          23:          11:          17:      0.0014
    48:  190:C...C...1...:     4.12294:     3.12948:          23:          28:          30:      0.0014
    49:  276:N...2.......:     1.25086:     1.50158:          23:          11:          16:      0.0017
    50:  241:H...[...(...:     0.24869:     0.00500:          22:           9:           8:      0.0045
    51:  165:C...2.......:     0.56656:     1.43862:          21:          23:          21:      0.0001
    52:  285:N...C...(...:     2.56460:     4.18825:          21:          24:          15:      0.0015
    53:  506:c...3...(...:     1.75065:     3.25461:          21:          28:          16:      0.0012
    54:  581:n...c...3...:     1.05795:     0.99629:          20:           8:          13:      0.0020
    55:   18:$10011000000:     5.43945:     5.43300:          19:          11:          16:      0.0007
    56:  192:C...C...3...:     5.43646:     4.56563:          19:          12:          16:      0.0007
    57:   43:(...c...(...:     1.37559:     2.56068:          18:          20:          26:      0.0019
    58:  124:=...C...(...:     0.99965:     1.30800:          18:          16:          11:      0.0023
    59:  238:H...@...C...:     1.62651:     1.31091:          18:          13:          13:      0.0015
    60:  405:[...@@..C...:     2.06347:     3.18309:          18:          13:          10:      0.0027
    61:  416:[...H...@...:     0.43742:     1.62131:          18:          13:          13:      0.0015
    62:  150:C...(...3...:     1.49636:     3.12005:          17:          23:          13:      0.0012
    63:  162:C...1...=...:     0.12136:     1.00325:          17:          17:          12:      0.0016
    64:  479:c...(...[...:     0.24519:     1.50305:          17:          10:          10:      0.0024
    65:  365:[...+.......:     0.05972:     0.68907:          16:          13:          14:      0.0006
    66:  471:c...(...3...:     0.30918:     0.06557:          16:           7:          11:      0.0017
    67:   45:+...[...(...:     3.93866:     0.44247:          15:          12:          13:      0.0006
    68:   81:2...N...(...:     0.43394:     3.00388:          14:           5:           8:      0.0026
    69:  407:[...C...(...:     4.75452:     3.74867:          14:          21:          11:      0.0011
    70:  156:C.../.......:     0.62657:     0.50230:          13:          13:           5:      0.0043
    71:  502:c...2...N...:     3.37924:     3.00248:          13:           3:           3:      0.0060
    72:  181:C...=...1...:     1.74862:     3.56518:          12:           9:           6:      0.0032
    73:  243:H...[...2...:     0.69127:     2.00227:          12:          11:          15:      0.0012
    74:  267:N...+.......:     0.62972:     0.06609:          12:           9:          12:      0.0001
    75:  367:[...+...N...:     0.93530:     2.62828:          12:           9:          12:      0.0001
    76:  419:[...N...+...:     1.44001:     0.99533:          12:           9:          12:      0.0001
    77:  560:n...(.......:     1.87005:     1.87208:          12:           4:           6:      0.0032
    78:  561:n...(...c...:     2.75341:     1.87063:          12:           4:           6:      0.0032
    79:  223:C...c...2...:     0.30873:     0.56021:          11:          16:          23:      0.0036
    80:  389:[...3.......:     0.31578:     1.62317:          11:          12:           8:      0.0015
    81:  410:[...C...=...:     1.25195:     0.49671:          11:           2:           5:      0.0036
    82:   52:/...C...(...:     0.56460:     1.00204:          10:           4:           2:      0.0064
    83:  135:@...[...(...:     3.49917:     4.93288:          10:          16:           7:      0.0016
    84:  142:@@..[...2...:     0.49618:     0.00186:          10:          12:           7:      0.0016
    85:  163:C...1...C...:     5.50084:     5.43658:          10:          11:          21:      0.0036
    86:  206:C...O...1...:     6.56711:     5.68480:          10:          12:           9:      0.0004
    87:  213:C...[...1...:     2.56290:     1.75386:          10:           8:           6:      0.0024
    88:  283:N...@.......:     2.55903:     3.12623:          10:          17:           6:      0.0024
    89:  386:[...2...N...:     2.37258:     2.31612:          10:           8:          13:      0.0014
    90:  403:[...@...N...:     2.30862:     0.18433:          10:          17:           6:      0.0024
    91:  422:[...N...@...:     0.24979:     1.37945:          10:          17:           6:      0.0024
    92:  555:c...n...2...:     1.12291:     0.74801:          10:           9:          15:      0.0021
    93:  567:n...2.......:     1.68659:     0.93348:          10:           9:          15:      0.0021
    94:  568:n...2...c...:     1.12664:     2.74822:          10:           9:          15:      0.0021
    95:   35:(...C...#...:    11.12265:    12.49520:           9:           7:           7:      0.0011
    96:   59:1.../.......:     2.87288:     3.49681:           9:           5:           2:      0.0061
    97:  164:C...2...(...:     1.56320:     0.37885:           9:           5:           8:      0.0005
    98:  244:H...[...3...:     1.75247:     2.06717:           9:          12:           8:      0.0005
    99:  254:Cl..........:     0.25192:     0.50170:           9:           9:          13:      0.0019
   100:  259:Cl..c...1...:     1.62035:     2.43562:           9:           9:          12:      0.0015
   101:  272:N...1.......:     4.43644:     5.12323:           9:           5:           9:      0.0001
   102:  409:[...C...1...:    11.81369:     9.18709:           9:           6:          11:      0.0011
   103:  456:\...C...=...:     1.69060:     1.93602:           9:           2:           2:      0.0061
   104:  587:o...........:     4.12570:     3.18301:           9:          10:           8:      0.0005
   105:  588:o...1.......:     4.00444:     4.06072:           9:          10:           6:      0.0019
   106:   79:2...C...(...:     2.18597:     1.49857:           8:           4:           5:      0.0022
   107:  100:4...........:     0.62363:     1.18712:           8:           6:           8:      0.0001
   108:  144:C...#...C...:     5.43333:     3.19146:           8:           8:           7:      0.0006
   109:  191:C...C...2...:     3.43278:     0.93413:           8:          10:          12:      0.0021
   110:  200:C...N...1...:     5.80871:     3.12278:           8:           3:           6:      0.0013
   111:  275:N...1...C...:     3.37188:     5.06727:           8:           3:           6:      0.0013
   112:  328:O...=...C...:     2.62294:     1.68270:           8:           4:           3:      0.0044
   113:  461:\...N...=...:     1.00264:     0.49574:           8:           1:           2:      0.0058
   114:  501:c...2...C...:     3.24658:     3.12828:           8:          11:          12:      0.0021
   115:   91:3...2.......:     2.31091:     1.12742:           7:           9:           5:      0.0015
   116:  103:4...C...(...:     5.06446:     1.99526:           7:           3:           4:      0.0026
   117:  158:C.../...C...:     1.62408:     2.06183:           7:           1:           2:      0.0054
   118:  174:C...4.......:     4.43646:     3.50454:           7:           3:           5:      0.0015
   119:  182:C...=...2...:     3.62187:     3.99709:           7:           1:           2:      0.0054
   120:  364:[...(...[...:     0.93847:     0.37469:           7:           4:           3:      0.0038
   121:  384:[...2...3...:     1.62601:     2.12711:           7:           9:           5:      0.0015
   122:  393:[...3...[...:     3.24884:     5.68734:           7:           7:           4:      0.0026
   123:  447:\...1.......:     3.74586:     1.87612:           7:           4:           1:      0.0073
   124:  458:\...C...\...:     1.74548:     2.18323:           7:           1:           2:      0.0054
   125:  171:C...3...2...:     2.12308:     1.93573:           6:           9:           5:      0.0008
   126:  218:C...\...1...:     0.50121:     0.43889:           6:           1:           1:      0.0069
   127:  300:N...[...3...:     3.81649:     0.18795:           6:           7:           4:      0.0019
   128:  357:[...(...1...:     3.24753:     1.50134:           6:           0:           1:      0.0069
   129:  524:c...C...C...:     2.56490:     1.24780:           6:          14:          14:      0.0040
   130:  531:c...N.......:     1.74656:     1.87428:           6:          15:          16:      0.0046
   131:  593:o...c...(...:     0.87057:     1.37657:           6:           7:           2:      0.0048
   132:  305:N...c...1...:     2.68327:     4.18564:           5:          10:          12:      0.0041
   133:  321:O...2.......:     3.75277:     2.37246:           5:           8:          13:      0.0045
   134:  359:[...(...3...:     3.87983:     4.18665:           5:           6:           5:      0.0001
   135:  565:n...1.......:     5.75133:     7.50492:           5:           8:          10:      0.0034
   136:  574:n...[.......:     5.50011:     2.99660:           5:           5:           2:      0.0041
   137:   51:/...1...(...:     1.99877:     3.37271:           4:           0:           1:      0.0058
   138:  140:@@..[.../...:     4.24679:     3.24780:           4:           0:           1:      0.0058
   139:  193:C...C...4...:     4.00151:     4.87384:           4:           1:           4:      0.0001
   140:  242:H...[...1...:     8.19236:     8.74806:           4:           2:           3:      0.0013
   141:  288:N...C...2...:     2.55899:     2.24982:           4:           1:           2:      0.0032
   142:  289:N...C...=...:     0.56410:     0.43480:           4:           3:           0:      1.0000
   143:  303:N...\...(...:     2.12960:     2.12013:           4:           0:           1:      0.0058
   144:  360:[...(...=...:     3.55783:     2.12377:           4:           3:           3:      0.0013
   145:  373:[.../.......:     5.43336:     4.55884:           4:           1:           1:      0.0058
   146:  374:[.../...1...:     3.94107:     5.12666:           4:           0:           1:      0.0058
   147:  378:[...1...=...:     0.18491:     0.49502:           4:           2:           0:      1.0000
   148:  382:[...2...(...:     1.05791:     1.49546:           4:           6:           4:      0.0001
   149:  395:[...4...C...:     4.49635:     3.31006:           4:           0:           2:      0.0032
   150:  441:\...(...2...:     1.93965:     1.37049:           4:           1:           1:      0.0058
   151:  442:\...(...3...:     0.43380:     1.56025:           4:           1:           1:      0.0058
   152:  449:\...1...=...:     1.87126:     4.37269:           4:           0:           1:      0.0058
   153:  466:\...c...3...:     3.12651:     4.18639:           4:           0:           1:      0.0058
   154:  503:c...2...O...:     2.18915:     0.68931:           4:           6:          11:      0.0047
   155:  530:c...N...(...:     5.18931:     7.12294:           4:           7:           5:      0.0012
   156:  540:c...[.......:    10.87668:    11.99621:           4:           5:           2:      0.0032
   157:  542:c...\.......:     3.50021:     4.37167:           4:           0:           1:      0.0058
   158:  543:c...\...C...:     3.68358:     1.93458:           4:           0:           1:      0.0058
   159:  554:c...n...1...:     4.44185:     5.81216:           4:           4:           6:      0.0021
   160:  579:n...c...1...:     4.56461:     2.87144:           4:           2:           1:      0.0058
   161:    7:$00011000000:     3.93608:     2.81263:           3:           3:           2:      0.0019
   162:   25:$10110000100:     2.19026:     1.87971:           3:           0:           1:      0.0048
   163:   49:/...(.......:     3.62430:     2.00360:           3:           5:           0:      1.0000
   164:   54:1...(...(...:     8.80916:     7.31658:           3:           4:           5:      0.0025
   165:   75:2.../.......:     2.81726:     2.18503:           3:           1:           1:      0.0048
   166:   76:2.../...1...:     1.06416:     4.69090:           3:           1:           1:      0.0048
   167:   92:3...=...1...:     2.12300:     5.43820:           3:           1:           1:      0.0048
   168:   99:4...(.......:     2.93832:     1.87932:           3:           3:           6:      0.0034
   169:  121:=...3...(...:     1.49527:     5.30766:           3:           1:           1:      0.0048
   170:  122:=...3.......:     2.06424:     1.87089:           3:           1:           1:      0.0048
   171:  151:C...(...4...:     2.12911:     1.75207:           3:           1:           4:      0.0015
   172:  155:C.../...(...:     1.49669:     0.62381:           3:           4:           0:      1.0000
   173:  166:C...2.../...:     5.56454:     3.49948:           3:           1:           1:      0.0048
   174:  173:C...4...(...:     0.80951:     2.62282:           3:           1:           3:      0.0001
   175:  183:C...=...3...:     3.06305:     3.12579:           3:           1:           1:      0.0048
   176:  202:C...N...3...:    10.80877:     8.06377:           3:           4:           3:      0.0001
   177:  207:C...O...2...:     1.93333:     1.94060:           3:           5:          10:      0.0054
   178:  214:C...[...3...:     2.93437:     3.74819:           3:           0:           0:      1.0000
   179:  219:C...\...2...:     1.68586:     1.37284:           3:           1:           1:      0.0048
   180:  220:C...\...C...:     0.49726:     0.93517:           3:           6:           0:      1.0000
   181:  230:F...........:     2.31231:     2.93596:           3:           2:           4:      0.0015
   182:  278:N...3...=...:     3.94095:     2.75404:           3:           1:           1:      0.0048
   183:  311:O...(.../...:     6.43828:     5.12428:           3:           4:           0:      1.0000
   184:  337:O...c...3...:     7.81148:    11.12902:           3:           4:           4:      0.0015
   185:  377:[...1.../...:     1.31320:     2.37636:           3:           1:           1:      0.0048
   186:  433:[...\...N...:     0.93550:     2.81429:           3:           1:           1:      0.0048
   187:  450:\...2.......:     4.81278:     1.25330:           3:           1:           1:      0.0048
   188:  451:\...2...=...:     3.18642:     2.06506:           3:           1:           1:      0.0048
   189:  464:\...[.......:     3.05774:     3.81164:           3:           1:           1:      0.0048
   190:  465:\...[...C...:     1.74532:     1.06215:           3:           1:           1:      0.0048
   191:  513:c...4.......:     1.74754:     2.24885:           3:           5:           5:      0.0025
   192:  516:c...4...c...:     1.12281:     2.06071:           3:           5:           5:      0.0025
   193:  549:c...c...4...:     1.69118:     0.93720:           3:           5:           5:      0.0025
   194:  577:n...c...(...:     4.81735:     4.56647:           3:           4:           9:      0.0050
   195:  590:o...1...n...:     6.50118:     3.87503:           3:           3:           4:      0.0015
     1:   34:(...........:    -0.49648:    -0.30963:         103:         101:         101:      0.0000
     2:   58:1...........:    -0.93531:    -0.99516:         103:         101:         101:      0.0000
     3:  154:C...........:    -0.37239:    -0.31488:         103:         101:         101:      0.0000
     4:  146:C...(.......:    -0.25021:    -0.37284:         102:         100:         100:      0.0000
     5:  484:c...........:    -0.75442:    -1.05930:         101:          99:          99:      0.0000
     6:  545:c...c.......:    -0.93682:    -0.50331:         101:          99:          98:      0.0001
     7:  316:O...........:    -1.06301:    -0.93701:          88:          83:          86:      0.0000
     8:  188:C...C...(...:    -1.31281:    -0.93413:          83:          79:          85:      0.0002
     9:  371:[...........:    -0.31521:    -0.69010:          79:          75:          69:      0.0006
    10:  114:=...(.......:    -1.81312:    -1.24751:          76:          76:          80:      0.0003
    11:  552:c...c...c...:    -0.99696:    -0.75096:          75:          78:          77:      0.0002
    12:   67:1...c...(...:    -1.68807:    -0.18716:          55:          46:          43:      0.0011
    13:   56:1...(.......:    -0.81574:    -0.31221:          51:          52:          50:      0.0000
    14:  487:c...1...(...:    -0.37823:    -0.99797:          40:          42:          35:      0.0006
    15:   41:(...N...(...:    -0.18294:    -1.24774:          32:          21:          29:      0.0004
    16:  417:[...H...@@..:    -0.06543:    -0.25236:          30:          17:          19:      0.0021
    17:  478:c...(...O...:    -0.31113:    -0.31663:          30:          44:          34:      0.0007
    18:  578:n...c.......:    -4.31459:    -2.18288:          28:          17:          28:      0.0001
    19:  134:@...........:    -1.12116:    -0.56071:          27:          30:          19:      0.0016
    20:  139:@@..[...(...:    -0.25446:    -0.81430:          25:          30:          27:      0.0005
    21:   62:1...C...(...:    -3.00308:    -3.74970:          22:          20:          20:      0.0004
    22:  179:C...=...(...:    -0.12003:    -1.75288:          21:          17:          17:      0.0009
    23:  212:C...[...(...:    -3.18323:    -2.37885:          20:          14:          14:      0.0016
    24:  492:c...1...C...:    -1.56412:    -0.43406:          20:          13:          19:      0.0002
    25:  495:c...1...O...:    -3.24578:    -2.06390:          20:          26:          21:      0.0003
    26:  185:C...@.......:    -0.56358:    -1.19210:          18:          14:          13:      0.0015
    27:  383:[...2.......:    -2.74727:    -2.18365:          18:          21:          20:      0.0006
    28:  331:O...C...C...:    -1.30945:    -1.43699:          17:          19:          20:      0.0009
    29:  376:[...1.......:    -1.12089:    -0.99915:          16:          10:           9:      0.0026
    30:  125:=...C.../...:    -0.49541:    -1.00242:          12:          12:           5:      0.0039
    31:  446:\...........:    -0.18867:    -1.05838:          12:          11:           5:      0.0039
    32:  553:c...n...(...:    -1.18746:    -1.56702:          12:           3:           6:      0.0032
    33:  145:C...(...(...:    -2.50079:    -1.80858:          11:           7:          11:      0.0001
    34:  224:C...c...3...:    -3.75397:    -0.06193:          11:          21:          11:      0.0001
    35:  281:N...=.......:    -1.12471:    -1.56652:          11:           8:           8:      0.0015
    36:  453:\...C.......:    -1.00174:    -0.87482:          11:           8:           5:      0.0036
    37:  126:=...C...1...:    -0.75099:    -1.75188:          10:           4:          11:      0.0006
    38:  217:C...\...(...:    -1.62205:    -0.12409:          10:           8:           5:      0.0032
    39:  325:O...=...1...:    -0.43539:    -0.56366:          10:          13:          10:      0.0001
    40:  439:\...(.......:    -1.49671:    -1.05985:          10:           8:           5:      0.0032
    41:  460:\...N.......:    -2.37892:    -2.56111:          10:           1:           5:      0.0032
    42:    1:#...........:    -5.81725:    -3.87175:           9:           8:           8:      0.0005
    43:   32:$11111000000:    -1.49671:    -1.43554:           9:           8:           7:      0.0011
    44:   47:-...........:    -0.99682:    -1.06194:           9:           9:           9:      0.0001
    45:  143:C...#.......:    -0.37644:    -0.62745:           9:           8:           8:      0.0005
    46:  187:C...C...#...:   -10.74917:    -8.56186:           8:           7:           7:      0.0006
    47:  204:C...N...C...:    -6.50148:    -3.12188:           8:           8:          10:      0.0012
    48:  427:[...O.......:    -1.56552:    -1.49569:           8:           3:           4:      0.0032
    49:  440:\...(...1...:    -5.00366:    -3.68788:           8:           0:           5:      0.0022
    50:   48:-...[...(...:    -1.87907:    -0.62278:           7:           3:           4:      0.0026
    51:  315:O...-.......:    -2.50268:    -2.37776:           7:           3:           4:      0.0026
    52:  332:O...[...(...:    -2.24628:    -2.74893:           7:           3:           4:      0.0026
    53:  368:[...-.......:    -1.62247:    -2.12747:           7:           4:           5:      0.0015
    54:  370:[...-...O...:    -2.06621:    -2.06271:           7:           3:           4:      0.0026
    55:  426:[...O...-...:    -2.12810:    -1.43367:           7:           3:           4:      0.0026
    56:  469:c...(...1...:    -2.12979:    -2.37982:           7:          10:          11:      0.0023
    57:  201:C...N...2...:    -2.12725:    -2.49859:           6:           3:           6:      0.0001
    58:  346:S...........:    -2.12999:    -2.00466:           6:           7:           7:      0.0009
    59:  363:[...(...O...:    -1.49848:    -0.74978:           6:           5:           6:      0.0001
    60:  558:c...o...1...:    -0.74972:    -0.62199:           6:           7:           2:      0.0048
    61:  589:o...1...c...:    -0.56664:    -0.24854:           6:           7:           2:      0.0048
    62:  594:o...c.......:    -0.06639:    -0.00082:           6:           7:           2:      0.0048
    63:  597:s...........:    -1.25275:    -1.25222:           6:           4:           5:      0.0008
    64:  598:s...1.......:    -1.87521:    -1.31396:           6:           4:           5:      0.0008
    65:   69:1...c.../...:    -5.31614:    -2.31483:           5:           4:           3:      0.0024
    66:  211:C...S...C...:    -0.43300:    -1.68778:           5:           7:           2:      0.0041
    67:  245:H...[...4...:    -2.24704:    -1.06563:           5:           0:           2:      0.0041
    68:  287:N...C...1...:    -2.75409:    -3.00092:           5:           3:           8:      0.0024
    69:  296:N...[...(...:    -0.93779:    -1.06014:           5:           3:           5:      0.0001
    70:  352:S...C.......:    -1.12690:    -2.56630:           5:           7:           5:      0.0001
    71:  394:[...4.......:    -1.37510:    -0.87800:           5:           0:           2:      0.0041
    72:  320:O...1...C...:    -1.12723:    -0.68609:           4:           7:           8:      0.0034
    73:  353:S...C...C...:    -7.06431:    -6.31490:           4:           6:           5:      0.0012
    74:  397:[...=.......:   -10.99941:    -8.06017:           4:           2:           1:      0.0058
    75:  437:[...n...+...:    -2.18517:    -1.30882:           4:           3:           0:      1.0000
    76:  562:n...+.......:    -1.62003:    -0.93863:           4:           3:           0:      1.0000
    77:  563:n...+...[...:    -3.06649:    -1.62593:           4:           3:           0:      1.0000
    78:  141:@@..[...1...:    -1.56092:    -0.12861:           3:           1:           2:      0.0019
    79:  277:N...3.......:    -3.62373:    -3.05779:           3:           5:           4:      0.0015
    80:  301:N...[...=...:    -1.31040:    -1.56539:           3:           0:           0:      1.0000
    81:  304:N...\...C...:    -7.00369:    -5.94246:           3:           0:           3:      0.0001
    82:  399:[...=...O...:    -0.50245:    -2.81637:           3:           0:           0:      1.0000
    83:  452:\...C...(...:    -2.68871:    -1.62225:           3:           6:           3:      0.0001
    84:  557:c...n...c...:    -2.87842:    -1.93969:           3:           2:           1:      0.0048
    85:  576:n...[...c...:    -1.56009:    -0.62771:           3:           3:           0:      1.0000
    86:  582:n...c...c...:    -1.44102:    -2.81193:           3:           2:           2:      0.0019
     1:  489:c...1.......:     0.37173:    -0.24592:          93:          94:          92:      0.0000
     2:  117:=...........:     0.30875:    -0.06585:          88:          85:          87:      0.0000
     3:  152:C...(...=...:     0.81168:    -0.49631:          75:          71:          76:      0.0002
     4:  408:[...C.......:    -0.56157:     0.30859:          71:          68:          64:      0.0004
     5:  356:[...(.......:     0.37955:    -0.25000:          70:          66:          56:      0.0010
     6:  313:O...(...C...:    -0.31029:     0.31263:          59:          52:          55:      0.0002
     7:  153:C...(...C...:    -0.06655:     0.00000:          58:          60:          57:      0.0000
     8:   82:2...c...(...:     0.18988:    -0.05784:          56:          56:          59:      0.0004
     9:  138:@@..........:    -0.06054:     0.12961:          54:          46:          47:      0.0006
    10:  522:c...C.......:    -0.25427:     0.87740:          49:          64:          58:      0.0009
    11:   27:$10111000000:     0.37294:    -0.37056:          47:          50:          40:      0.0007
    12:  265:N...(...C...:    -0.25340:     0.06658:          44:          39:          45:      0.0002
    13:  148:C...(...1...:    -0.62121:     0.87555:          40:          43:          35:      0.0006
    14:  180:C...=.......:    -0.06300:     0.25465:          37:          39:          28:      0.0013
    15:  404:[...@@......:     0.19053:    -0.12472:          37:          36:          34:      0.0003
    16:  412:[...C...@@..:    -0.12570:     0.31289:          37:          24:          24:      0.0020
    17:  205:C...O...(...:     0.43649:    -0.00360:          31:          30:          35:      0.0007
    18:   73:2...(.......:    -0.50317:     0.05898:          30:          31:          36:      0.0010
    19:  216:C...[...C...:     0.12424:    -0.68757:          30:          20:          24:      0.0010
    20:  239:H...@@......:     0.12497:    -0.06126:          30:          17:          19:      0.0021
    21:  240:H...@@..C...:    -0.37127:     1.12750:          30:          17:          19:      0.0021
    22:  284:N...@@......:    -1.37446:     0.55797:          24:          30:          27:      0.0007
    23:  406:[...@@..N...:     0.43898:    -0.99808:          24:          30:          27:      0.0007
    24:  423:[...N...@@..:     0.56482:    -0.30897:          24:          30:          27:      0.0007
    25:  548:c...c...3...:     0.75464:    -0.62374:          22:          26:          20:      0.0004
    26:  149:C...(...2...:     0.81691:    -0.50112:          21:          26:          28:      0.0015
    27:  159:C...1...(...:    -2.43268:     0.56121:          18:          18:          23:      0.0013
    28:  237:H...@.......:    -0.12905:     1.24755:          18:          13:          13:      0.0015
    29:  411:[...C...@...:     0.87724:    -0.50446:          18:          14:          13:      0.0015
    30:  499:c...2...(...:    -0.00107:     1.05760:          18:          19:          24:      0.0015
    31:   44:+...........:    -0.93571:     1.49976:          16:          13:          14:      0.0006
    32:   50:/...........:    -0.18689:     0.87880:          13:          13:           5:      0.0043
    33:  184:C...=...C...:     0.00398:    -1.62896:          13:          12:          11:      0.0007
    34:   93:3...C...(...:    -2.06132:     0.12541:          12:          14:          12:      0.0001
    35:  401:[...@.......:     0.24934:    -1.43618:          12:          22:          11:      0.0003
    36:   33:(...(.......:     1.00350:    -1.30761:          11:           7:          14:      0.0013
    37:  282:N...=...C...:     0.31380:    -1.24998:          10:           5:           4:      0.0041
    38:  362:[...(...N...:    -0.18377:     0.69017:           9:           9:           5:      0.0027
    39:  529:c...Cl......:    -0.74960:     1.81517:           9:           9:          12:      0.0015
    40:  120:=...2.......:     0.12234:    -0.62480:           8:           6:           4:      0.0032
    41:  195:C...C...=...:    -0.12515:     0.93834:           8:           9:           9:      0.0007
    42:  266:N...(...N...:     0.49929:    -0.81151:           6:           2:           1:      0.0069
    43:  599:s...1...c...:     2.31284:    -0.18812:           6:           4:           4:      0.0019
    44:  168:C...2...=...:     0.93257:    -0.12647:           5:           5:           3:      0.0024
    45:  343:S...(.......:    -2.00219:     1.62175:           5:           7:           3:      0.0024
    46:  345:S...(...C...:    -0.12260:     3.12859:           5:           7:           2:      0.0041
    47:  485:c.../.......:    -0.18450:     0.62451:           5:          10:           3:      0.0024
    48:  486:c.../...C...:    -0.05999:     0.93363:           5:          10:           3:      0.0024
    49:  496:c...1...[...:    -1.12780:     0.00381:           5:           0:           2:      0.0041
    50:  526:c...C...S...:     1.06239:    -1.31138:           5:           7:           2:      0.0041
    51:  536:c...O.......:     0.43839:    -0.44230:           5:           8:           8:      0.0024
    52:    6:$00010100000:     2.18991:    -0.55800:           4:           6:           1:      0.0058
    53:  127:=...C...2...:     0.25323:    -0.12115:           4:           5:           3:      0.0013
    54:   12:$10001000000:     0.94203:    -1.19186:           3:           3:           0:      1.0000
    55:   42:(...O...(...:     1.12354:    -0.37425:           3:           3:           2:      0.0019
    56:   77:2...1.......:     1.00028:    -0.81112:           3:           6:           8:      0.0046
    57:  380:[...1...O...:     3.80772:    -0.43547:           3:           4:           3:      0.0001
    58:  525:c...C...N...:    -1.12661:     0.44083:           3:           0:           1:      0.0048
    59:  551:c...c...[...:    -1.18356:     2.24968:           3:           3:           0:      1.0000
     1:    4:$00010000100:         0.0:         0.0:           2:           1:           1:      0.0000
     2:   11:$00111000000:         0.0:         0.0:           2:           0:           1:      0.0000
     3:   37:(...F...(...:         0.0:         0.0:           2:           1:           2:      0.0000
     4:   64:1...N...(...:         0.0:         0.0:           2:           2:           3:      0.0000
     5:   80:2...C.../...:         0.0:         0.0:           2:           1:           0:      0.0000
     6:  106:4...c...3...:         0.0:         0.0:           2:           2:           2:      0.0000
     7:  116:=...(...2...:         0.0:         0.0:           2:           1:           0:      0.0000
     8:  119:=...1.../...:         0.0:         0.0:           2:           4:           0:      0.0000
     9:  130:=...N...2...:         0.0:         0.0:           2:           3:           2:      0.0000
    10:  132:=...P...(...:         0.0:         0.0:           2:           1:           1:      0.0000
    11:  137:@...[...2...:         0.0:         0.0:           2:           5:           4:      0.0000
    12:  147:C...(.../...:         0.0:         0.0:           2:           2:           0:      0.0000
    13:  157:C.../...1...:         0.0:         0.0:           2:           4:           0:      0.0000
    14:  227:F...(.......:         0.0:         0.0:           2:           1:           2:      0.0000
    15:  234:F...c...1...:         0.0:         0.0:           2:           2:           2:      0.0000
    16:  252:Cl..(.......:         0.0:         0.0:           2:           2:           2:      0.0000
    17:  293:N...N...(...:         0.0:         0.0:           2:           4:           4:      0.0000
    18:  294:N...N.......:         0.0:         0.0:           2:           4:           4:      0.0000
    19:  335:O...c...1...:         0.0:         0.0:           2:           3:           3:      0.0000
    20:  339:P...(.......:         0.0:         0.0:           2:           1:           1:      0.0000
    21:  340:P...(...N...:         0.0:         0.0:           2:           1:           1:      0.0000
    22:  341:P...........:         0.0:         0.0:           2:           1:           1:      0.0000
    23:  342:P...=.......:         0.0:         0.0:           2:           1:           1:      0.0000
    24:  391:[...3...C...:         0.0:         0.0:           2:           3:           4:      0.0000
    25:  402:[...@...C...:         0.0:         0.0:           2:           5:           5:      0.0000
    26:  457:\...C...C...:         0.0:         0.0:           2:           1:           0:      0.0000
    27:  459:\...N...(...:         0.0:         0.0:           2:           0:           3:      0.0000
    28:  467:c...(...(...:         0.0:         0.0:           2:           1:           1:      0.0000
    29:  470:c...(...2...:         0.0:         0.0:           2:           3:           8:      0.0000
    30:  476:c...(...Cl..:         0.0:         0.0:           2:           1:           1:      0.0000
    31:  482:c...-.......:         0.0:         0.0:           2:           5:           4:      0.0000
    32:  490:c...1...2...:         0.0:         0.0:           2:           5:           6:      0.0000
    33:  497:c...1...\...:         0.0:         0.0:           2:           3:           0:      0.0000
    34:  527:c...F.......:         0.0:         0.0:           2:           2:           2:      0.0000
    35:  535:c...O...(...:         0.0:         0.0:           2:           3:           2:      0.0000
    36:  538:c...O...2...:         0.0:         0.0:           2:           3:           3:      0.0000
    37:  539:c...O...C...:         0.0:         0.0:           2:           3:           5:      0.0000
    38:  566:n...1...c...:         0.0:         0.0:           2:           5:           5:      0.0000
    39:  580:n...c...2...:         0.0:         0.0:           2:           5:           7:      0.0000
    40:    5:$00010001000:         0.0:         0.0:           1:           2:           1:      0.0000
    41:    8:$00011000100:         0.0:         0.0:           1:           1:           2:      0.0000
    42:    9:$00011001000:         0.0:         0.0:           1:           0:           0:      0.0000
    43:   10:$00110000100:         0.0:         0.0:           1:           0:           0:      0.0000
    44:   15:$10010010000:         0.0:         0.0:           1:           1:           0:      0.0000
    45:   16:$10010100000:         0.0:         0.0:           1:           0:           0:      0.0000
    46:   17:$10010110000:         0.0:         0.0:           1:           0:           1:      0.0000
    47:   20:$10011000100:         0.0:         0.0:           1:           3:           6:      0.0000
    48:   24:$10110000000:         0.0:         0.0:           1:           1:           1:      0.0000
    49:   29:$10111000100:         0.0:         0.0:           1:           1:           1:      0.0000
    50:   30:$10111001000:         0.0:         0.0:           1:           0:           1:      0.0000
    51:   39:(...Cl..(...:         0.0:         0.0:           1:           1:           2:      0.0000
    52:   40:(...N...#...:         0.0:         0.0:           1:           0:           1:      0.0000
    53:   46:-...(.......:         0.0:         0.0:           1:           5:           4:      0.0000
    54:   53:/...C.../...:         0.0:         0.0:           1:           3:           0:      0.0000
    55:   57:1...-.......:         0.0:         0.0:           1:           0:           0:      0.0000
    56:   65:1...O...(...:         0.0:         0.0:           1:           1:           0:      0.0000
    57:   66:1...[...+...:         0.0:         0.0:           1:           0:           0:      0.0000
    58:   68:1...c...-...:         0.0:         0.0:           1:           4:           1:      0.0000
    59:   70:1...c...1...:         0.0:         0.0:           1:           0:           1:      0.0000
    60:   71:2...(...(...:         0.0:         0.0:           1:           0:           1:      0.0000
    61:   72:2...(...-...:         0.0:         0.0:           1:           0:           1:      0.0000
    62:   83:2...c...-...:         0.0:         0.0:           1:           0:           1:      0.0000
    63:   86:2...c...2...:         0.0:         0.0:           1:           0:           0:      0.0000
    64:   98:3...c...2...:         0.0:         0.0:           1:           1:           4:      0.0000
    65:  101:4...2.......:         0.0:         0.0:           1:           0:           0:      0.0000
    66:  108:5...(.......:         0.0:         0.0:           1:           2:           3:      0.0000
    67:  109:5...........:         0.0:         0.0:           1:           2:           3:      0.0000
    68:  111:5...c...(...:         0.0:         0.0:           1:           2:           3:      0.0000
    69:  112:5...c...4...:         0.0:         0.0:           1:           1:           1:      0.0000
    70:  115:=...(...1...:         0.0:         0.0:           1:           2:           1:      0.0000
    71:  123:=...4.......:         0.0:         0.0:           1:           0:           0:      0.0000
    72:  161:C...1...2...:         0.0:         0.0:           1:           0:           2:      0.0000
    73:  167:C...2...1...:         0.0:         0.0:           1:           1:           2:      0.0000
    74:  172:C...3...C...:         0.0:         0.0:           1:           0:           2:      0.0000
    75:  175:C...4...2...:         0.0:         0.0:           1:           0:           0:      0.0000
    76:  176:C...4...=...:         0.0:         0.0:           1:           0:           0:      0.0000
    77:  197:C...Cl..(...:         0.0:         0.0:           1:           0:           0:      0.0000
    78:  203:C...N...=...:         0.0:         0.0:           1:           0:           2:      0.0000
    79:  208:C...O...3...:         0.0:         0.0:           1:           0:           2:      0.0000
    80:  209:C...O...C...:         0.0:         0.0:           1:           0:           1:      0.0000
    81:  215:C...[...4...:         0.0:         0.0:           1:           0:           0:      0.0000
    82:  228:F...(...C...:         0.0:         0.0:           1:           0:           2:      0.0000
    83:  232:F...C.......:         0.0:         0.0:           1:           0:           2:      0.0000
    84:  233:F...C...=...:         0.0:         0.0:           1:           0:           0:      0.0000
    85:  256:Cl..C.......:         0.0:         0.0:           1:           0:           1:      0.0000
    86:  258:Cl..C...C...:         0.0:         0.0:           1:           0:           0:      0.0000
    87:  260:N...#.......:         0.0:         0.0:           1:           0:           1:      0.0000
    88:  261:N...#...C...:         0.0:         0.0:           1:           0:           1:      0.0000
    89:  274:N...1...=...:         0.0:         0.0:           1:           1:           1:      0.0000
    90:  280:N...=...(...:         0.0:         0.0:           1:           2:           3:      0.0000
    91:  295:N...N...C...:         0.0:         0.0:           1:           0:           1:      0.0000
    92:  298:N...[...1...:         0.0:         0.0:           1:           0:           1:      0.0000
    93:  299:N...[...2...:         0.0:         0.0:           1:           2:           0:      0.0000
    94:  308:N...c...4...:         0.0:         0.0:           1:           2:           1:      0.0000
    95:  317:O.../.......:         0.0:         0.0:           1:           1:           0:      0.0000
    96:  318:O.../...1...:         0.0:         0.0:           1:           1:           0:      0.0000
    97:  322:O...3.......:         0.0:         0.0:           1:           0:           2:      0.0000
    98:  326:O...=...2...:         0.0:         0.0:           1:           5:           2:      0.0000
    99:  327:O...=...4...:         0.0:         0.0:           1:           0:           0:      0.0000
   100:  333:O...[...C...:         0.0:         0.0:           1:           0:           0:      0.0000
   101:  334:O...\...1...:         0.0:         0.0:           1:           3:           0:      0.0000
   102:  336:O...c...2...:         0.0:         0.0:           1:           1:           0:      0.0000
   103:  349:S...=.......:         0.0:         0.0:           1:           0:           1:      0.0000
   104:  350:S...=...P...:         0.0:         0.0:           1:           0:           1:      0.0000
   105:  351:S...C...(...:         0.0:         0.0:           1:           1:           0:      0.0000
   106:  354:Se..........:         0.0:         0.0:           1:           1:           0:      0.0000
   107:  355:Se..[...=...:         0.0:         0.0:           1:           1:           0:      0.0000
   108:  358:[...(...2...:         0.0:         0.0:           1:           2:           2:      0.0000
   109:  379:[...1...C...:         0.0:         0.0:           1:           2:           0:      0.0000
   110:  381:[...1...[...:         0.0:         0.0:           1:           2:           2:      0.0000
   111:  385:[...2...4...:         0.0:         0.0:           1:           0:           0:      0.0000
   112:  387:[...2...O...:         0.0:         0.0:           1:           2:           2:      0.0000
   113:  388:[...2...[...:         0.0:         0.0:           1:           1:           0:      0.0000
   114:  390:[...3...2...:         0.0:         0.0:           1:           0:           0:      0.0000
   115:  396:[...4...[...:         0.0:         0.0:           1:           0:           0:      0.0000
   116:  400:[...=...P...:         0.0:         0.0:           1:           1:           0:      0.0000
   117:  414:[...C...N...:         0.0:         0.0:           1:           0:           0:      0.0000
   118:  428:[...Se......:         0.0:         0.0:           1:           1:           0:      0.0000
   119:  429:[...Se..[...:         0.0:         0.0:           1:           1:           0:      0.0000
   120:  436:[...c...4...:         0.0:         0.0:           1:           1:           1:      0.0000
   121:  438:[...n...H...:         0.0:         0.0:           1:           2:           2:      0.0000
   122:  445:\...(...O...:         0.0:         0.0:           1:           1:           0:      0.0000
   123:  448:\...1.../...:         0.0:         0.0:           1:           1:           0:      0.0000
   124:  462:\...N...C...:         0.0:         0.0:           1:           0:           0:      0.0000
   125:  463:\...O.......:         0.0:         0.0:           1:           3:           0:      0.0000
   126:  473:c...(...5...:         0.0:         0.0:           1:           1:           1:      0.0000
   127:  475:c...(...F...:         0.0:         0.0:           1:           1:           2:      0.0000
   128:  481:c...-...(...:         0.0:         0.0:           1:           5:           4:      0.0000
   129:  483:c...-...1...:         0.0:         0.0:           1:           0:           0:      0.0000
   130:  488:c...1...-...:         0.0:         0.0:           1:           0:           0:      0.0000
   131:  509:c...3...O...:         0.0:         0.0:           1:           0:           2:      0.0000
   132:  510:c...3...[...:         0.0:         0.0:           1:           0:           0:      0.0000
   133:  515:c...4...C...:         0.0:         0.0:           1:           2:           2:      0.0000
   134:  517:c...5...(...:         0.0:         0.0:           1:           1:           1:      0.0000
   135:  518:c...5.......:         0.0:         0.0:           1:           2:           3:      0.0000
   136:  520:c...5...c...:         0.0:         0.0:           1:           1:           1:      0.0000
   137:  533:c...N...C...:         0.0:         0.0:           1:           2:           7:      0.0000
   138:  534:c...N...N...:         0.0:         0.0:           1:           4:           3:      0.0000
   139:  537:c...O.../...:         0.0:         0.0:           1:           1:           0:      0.0000
   140:  541:c...[...H...:         0.0:         0.0:           1:           2:           2:      0.0000
   141:  550:c...c...5...:         0.0:         0.0:           1:           1:           1:      0.0000
   142:  571:n...H.......:         0.0:         0.0:           1:           2:           2:      0.0000
   143:  572:n...H...[...:         0.0:         0.0:           1:           2:           2:      0.0000
   144:  573:n...[...(...:         0.0:         0.0:           1:           2:           2:      0.0000
   145:  575:n...[...C...:         0.0:         0.0:           1:           0:           0:      0.0000
   146:    2:$00010000000:         0.0:         0.0:           0:           3:           5:      0.0000
   147:    3:$00010000010:         0.0:         0.0:           0:           0:           1:      0.0000
   148:   13:$10010000000:         0.0:         0.0:           0:           1:           0:      0.0000
   149:   14:$10010000100:         0.0:         0.0:           0:           3:           2:      0.0000
   150:   19:$10011000010:         0.0:         0.0:           0:           1:           2:      0.0000
   151:   21:$10011001000:         0.0:         0.0:           0:           0:           1:      0.0000
   152:   22:$10011100000:         0.0:         0.0:           0:           1:           5:      0.0000
   153:   23:$10101000000:         0.0:         0.0:           0:           0:           1:      0.0000
   154:   26:$10110001000:         0.0:         0.0:           0:           0:           1:      0.0000
   155:   28:$10111000010:         0.0:         0.0:           0:           1:           0:      0.0000
   156:   31:$11011000000:         0.0:         0.0:           0:           0:           1:      0.0000
   157:   38:(...Br..(...:         0.0:         0.0:           0:           1:           0:      0.0000
   158:   55:1...(...-...:         0.0:         0.0:           0:           4:           1:      0.0000
   159:   60:1...2...(...:         0.0:         0.0:           0:           2:           4:      0.0000
   160:   61:1...3...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   161:   63:1...Cl..(...:         0.0:         0.0:           0:           1:           0:      0.0000
   162:   78:2...C...#...:         0.0:         0.0:           0:           0:           1:      0.0000
   163:   84:2...c.../...:         0.0:         0.0:           0:           1:           0:      0.0000
   164:   87:3...(...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   165:   90:3...1.......:         0.0:         0.0:           0:           0:           1:      0.0000
   166:   94:3...C...1...:         0.0:         0.0:           0:           0:           2:      0.0000
   167:   95:3...N...(...:         0.0:         0.0:           0:           1:           1:      0.0000
   168:   97:3...c.../...:         0.0:         0.0:           0:           5:           0:      0.0000
   169:  102:4...5...(...:         0.0:         0.0:           0:           1:           2:      0.0000
   170:  104:4...c...(...:         0.0:         0.0:           0:           2:           2:      0.0000
   171:  105:4...c...-...:         0.0:         0.0:           0:           1:           2:      0.0000
   172:  107:5...(...-...:         0.0:         0.0:           0:           1:           2:      0.0000
   173:  110:5...4.......:         0.0:         0.0:           0:           1:           2:      0.0000
   174:  113:=...(...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   175:  128:=...C...3...:         0.0:         0.0:           0:           1:           0:      0.0000
   176:  129:=...N...(...:         0.0:         0.0:           0:           2:           1:      0.0000
   177:  133:=...[...+...:         0.0:         0.0:           0:           1:           1:      0.0000
   178:  136:@...[...1...:         0.0:         0.0:           0:           1:           0:      0.0000
   179:  177:C...4...C...:         0.0:         0.0:           0:           1:           1:      0.0000
   180:  178:C...5.......:         0.0:         0.0:           0:           1:           2:      0.0000
   181:  194:C...C...5...:         0.0:         0.0:           0:           1:           2:      0.0000
   182:  199:C...N.../...:         0.0:         0.0:           0:           1:           0:      0.0000
   183:  210:C...S...1...:         0.0:         0.0:           0:           0:           3:      0.0000
   184:  221:C...c...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   185:  225:C...c...4...:         0.0:         0.0:           0:           0:           1:      0.0000
   186:  226:F...(...(...:         0.0:         0.0:           0:           0:           2:      0.0000
   187:  229:F...(...F...:         0.0:         0.0:           0:           0:           1:      0.0000
   188:  231:F...C...(...:         0.0:         0.0:           0:           0:           2:      0.0000
   189:  235:H...+.......:         0.0:         0.0:           0:           1:           2:      0.0000
   190:  246:Br..(.......:         0.0:         0.0:           0:           1:           0:      0.0000
   191:  247:Br..(...C...:         0.0:         0.0:           0:           1:           0:      0.0000
   192:  248:Br..........:         0.0:         0.0:           0:           2:           3:      0.0000
   193:  249:Br..C.......:         0.0:         0.0:           0:           1:           0:      0.0000
   194:  250:Br..C...=...:         0.0:         0.0:           0:           1:           0:      0.0000
   195:  251:Br..c...1...:         0.0:         0.0:           0:           1:           3:      0.0000
   196:  253:Cl..(...C...:         0.0:         0.0:           0:           0:           1:      0.0000
   197:  255:Cl..1.......:         0.0:         0.0:           0:           1:           0:      0.0000
   198:  257:Cl..C...=...:         0.0:         0.0:           0:           0:           1:      0.0000
   199:  262:N...(...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   200:  264:N...(...2...:         0.0:         0.0:           0:           1:           0:      0.0000
   201:  268:N...-.......:         0.0:         0.0:           0:           1:           1:      0.0000
   202:  270:N.../.......:         0.0:         0.0:           0:           1:           0:      0.0000
   203:  271:N.../...C...:         0.0:         0.0:           0:           1:           0:      0.0000
   204:  273:N...1...2...:         0.0:         0.0:           0:           1:           0:      0.0000
   205:  279:N...3...C...:         0.0:         0.0:           0:           2:           2:      0.0000
   206:  291:N...H...+...:         0.0:         0.0:           0:           1:           2:      0.0000
   207:  292:N...H.......:         0.0:         0.0:           0:           1:           2:      0.0000
   208:  297:N...[.../...:         0.0:         0.0:           0:           1:           0:      0.0000
   209:  306:N...c...2...:         0.0:         0.0:           0:           2:           2:      0.0000
   210:  307:N...c...3...:         0.0:         0.0:           0:           1:           1:      0.0000
   211:  309:O...(...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   212:  312:O...(...1...:         0.0:         0.0:           0:           0:           1:      0.0000
   213:  338:O...c...4...:         0.0:         0.0:           0:           1:           2:      0.0000
   214:  344:S...(...=...:         0.0:         0.0:           0:           0:           1:      0.0000
   215:  347:S...1.......:         0.0:         0.0:           0:           0:           3:      0.0000
   216:  348:S...1...S...:         0.0:         0.0:           0:           0:           3:      0.0000
   217:  366:[...+...H...:         0.0:         0.0:           0:           1:           2:      0.0000
   218:  369:[...-...N...:         0.0:         0.0:           0:           1:           1:      0.0000
   219:  372:[.../...(...:         0.0:         0.0:           0:           1:           0:      0.0000
   220:  375:[...1...(...:         0.0:         0.0:           0:           0:           1:      0.0000
   221:  392:[...3...N...:         0.0:         0.0:           0:           2:           1:      0.0000
   222:  398:[...=...N...:         0.0:         0.0:           0:           1:           1:      0.0000
   223:  418:[...N...(...:         0.0:         0.0:           0:           2:           1:      0.0000
   224:  420:[...N...-...:         0.0:         0.0:           0:           1:           1:      0.0000
   225:  424:[...N...C...:         0.0:         0.0:           0:           1:           0:      0.0000
   226:  425:[...N...H...:         0.0:         0.0:           0:           1:           2:      0.0000
   227:  430:[...[...-...:         0.0:         0.0:           0:           1:           1:      0.0000
   228:  431:[...[.......:         0.0:         0.0:           0:           1:           1:      0.0000
   229:  432:[...[...N...:         0.0:         0.0:           0:           1:           1:      0.0000
   230:  434:[...c...2...:         0.0:         0.0:           0:           0:           1:      0.0000
   231:  435:[...c...3...:         0.0:         0.0:           0:           1:           0:      0.0000
   232:  443:\...(...C...:         0.0:         0.0:           0:           5:           0:      0.0000
   233:  444:\...(...Cl..:         0.0:         0.0:           0:           1:           0:      0.0000
   234:  454:\...C...1...:         0.0:         0.0:           0:           1:           0:      0.0000
   235:  455:\...C...2...:         0.0:         0.0:           0:           5:           0:      0.0000
   236:  472:c...(...4...:         0.0:         0.0:           0:           2:           2:      0.0000
   237:  491:c...1...3...:         0.0:         0.0:           0:           0:           1:      0.0000
   238:  493:c...1...Cl..:         0.0:         0.0:           0:           1:           0:      0.0000
   239:  494:c...1...N...:         0.0:         0.0:           0:           0:           2:      0.0000
   240:  504:c...2...[...:         0.0:         0.0:           0:           1:           0:      0.0000
   241:  508:c...3...C...:         0.0:         0.0:           0:           1:           2:      0.0000
   242:  512:c...4...(...:         0.0:         0.0:           0:           2:           3:      0.0000
   243:  514:c...4...5...:         0.0:         0.0:           0:           1:           2:      0.0000
   244:  519:c...5...C...:         0.0:         0.0:           0:           1:           2:      0.0000
   245:  523:c...C...1...:         0.0:         0.0:           0:           0:           3:      0.0000
   246:  528:c...Br......:         0.0:         0.0:           0:           1:           3:      0.0000
   247:  532:c...N...=...:         0.0:         0.0:           0:           2:           1:      0.0000
   248:  556:c...n...3...:         0.0:         0.0:           0:           1:           1:      0.0000
   249:  559:c...o...2...:         0.0:         0.0:           0:           0:           1:      0.0000
   250:  569:n...3.......:         0.0:         0.0:           0:           1:           1:      0.0000
   251:  570:n...3...c...:         0.0:         0.0:           0:           1:           1:      0.0000
   252:  583:n...n...(...:         0.0:         0.0:           0:           1:           0:      0.0000
   253:  584:n...n.......:         0.0:         0.0:           0:           1:           0:      0.0000
   254:  585:n...n...1...:         0.0:         0.0:           0:           1:           0:      0.0000
   255:  586:n...o...2...:         0.0:         0.0:           0:           0:           2:      0.0000
   256:  591:o...2.......:         0.0:         0.0:           0:           0:           3:      0.0000
   257:  592:o...2...c...:         0.0:         0.0:           0:           0:           3:      0.0000
   258:  595:o...n.......:         0.0:         0.0:           0:           0:           2:      0.0000
   259:  596:o...n...c...:         0.0:         0.0:           0:           0:           2:      0.0000
   260:  600:s...1...n...:         0.0:         0.0:           0:           0:           1:      0.0000

