55630940
  -OEChem-04262404013D

 58 60  0     1  0  0  0  0  0999 V2000
   -5.2279    0.2077    1.4241 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.5114    0.4362 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.0771    2.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032    0.8806    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.0210    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    1.4293   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204    0.6122    1.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.6098   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434   -1.2384    0.5292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -1.1113   -0.1020 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1859    1.1209    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.9662    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -1.1348   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -3.3755   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -2.5325   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -3.3469   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.1238    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    1.9840   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -1.7420    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8241   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.4386   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    0.6901    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979   -1.4350   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0853   -3.2396    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -1.4615   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    1.8974   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    1.5201   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.0034    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.9764    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    1.6632   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.1466    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -1.4367   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.0395    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2918   -0.6188   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -0.5721   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -3.9419    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -3.9001   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -2.4607   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082   -3.0539   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -2.9084   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -4.3689   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -1.3404    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    2.2519   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    3.1286   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.9408   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3691   -0.3605   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -1.7756   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816   -3.7624   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566   -3.4452    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -3.6954    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -1.3309   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -2.5021   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -0.8137   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    2.0637   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.6491    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.5786    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.3216   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -0.3949    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 56  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55630940

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
46
28
32
93
3
25
91
40
90
57
65
69
39
100
96
99
84
82
60
74
85
81
52
20
53
73
45
61
22
50
97
94
11
87
34
17
76
26
89
98
62
44
15
51
56
2
36
75
38
77
37
92
83
35
47
49
72
86
29
67
95
33
66
27
13
23
43
68
78
79
5
88
48
18
54
64
4
55
8
10
6
30
41
16
7
42
71
9
24
58
12
63
59
70
21
14
19
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.5
10 -0.85
11 -0.55
12 0.36
13 0.36
17 0.08
18 -0.15
19 0.36
2 1.45
20 0.05
21 -0.15
22 -0.01
25 0.36
26 0.71
27 -0.15
28 -0.15
29 0.12
3 -0.65
30 -0.15
31 -0.15
4 -0.65
43 0.15
44 0.15
5 -0.28
54 0.15
55 0.15
56 0.37
57 0.15
58 0.15
6 -0.65
7 -0.65
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 19 23 24 hydrophobe
5 5 17 18 20 21 rings
6 22 27 28 29 30 31 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0350DC5C00000001

> <PUBCHEM_MMFF94_ENERGY>
53.1495

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10677351 14 18410012143932998292
11135926 11 16153701003594413057
11393246 34 18411697682051496023
11477941 20 16225765190290933804
11524674 6 17632293463071185119
11801155 225 18336819797882484322
11963148 33 18190171305320148090
12106331 60 17748828505454311801
125118 31 9367338254987248894
12596602 18 17774723155603481241
1361 4 18338515215290289454
13690498 29 17822292344831322133
13782708 43 18412259536914766176
14117953 113 18409158927674186559
14251764 30 18342174458036604400
14344974 204 18058728138529712135
14556957 393 16081369613764749375
14931854 50 17313376834137510731
15119646 57 12180112165265299423
15183329 4 18334012800540915466
15188451 53 17916864755257729365
15289351 153 9367342605926036446
15352257 5 18343585131539547462
15361156 5 17894918373490464221
16126227 98 9079123288961872439
17324776 126 17413007040449306135
18927931 339 17967536774936555089
19958102 18 18408602582383836594
20028762 73 18410852204823091558
208703 8 18189614016048746091
21267235 1 17749118767997855001
21424621 283 9799698112011370765
21623969 137 17561085791626873486
21774942 28 7925641003286235302
2303208 19 18411981330603619496
23522609 53 18123502524358337456
23559900 14 17096089233312771781
2748736 6 10159696876531112422
312425 54 18131637781190328529
328310 18 12252171953899224687
335507 130 18041007245531846372
3504750 166 18340488876747004373
397830 11 18200861985456533896
4017518 198 18342172212581163911
4169191 19 11095868368505137570
445580 167 17385735707705423764
504579 68 16805323275608280910
5719381 36 18261662685055371890
8863177 126 18413385441332730490

> <PUBCHEM_SHAPE_MULTIPOLES>
595.51
24.37
3.63
1.57
22.16
2.64
-0.46
18.43
-0.14
-3.24
1.63
-1.13
-0.14
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1219.564

> <PUBCHEM_SHAPE_VOLUME>
345.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$