60182284
  -OEChem-04242404373D

 30 32  0     0  0  0  0  0  0999 V2000
    1.5350    1.6206    0.0743 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    0.4511    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.7997    1.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    2.2496    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    2.6855    0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.0422   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.1501   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.3722   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.9398    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    0.3659    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.3998   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.6024    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -0.1353   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -0.5837   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -2.3494   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -1.9413   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -0.3514   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.7914    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -0.9986    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.5931   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.6595    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    1.4187    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -1.7557   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2049   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -0.2662   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -3.4067   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890   -2.6808   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -0.1780   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -0.9665    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -1.3415    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60182284

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.15
11 -0.15
12 0.53
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
4 -0.34
5 -0.34
6 0.05
7 0.37
8 0.17
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 2 4 5 9 12 rings
6 3 8 13 17 18 19 rings
6 6 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03964F0C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3531

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13398628355851830378
10803635 8 18040426677538038159
11046707 91 18411138030369272097
11056379 131 18267873787210990860
11128504 68 17312823801031428028
11265709 11 18409732876268816313
11524674 6 16774077366902616631
11552529 35 13756916357039863980
12236239 1 17967253074823744270
12555020 224 18338506543756256031
12760667 363 18342173380305404447
12788726 201 18334854957580213217
13288520 33 18411983559522542189
13402501 40 18202569475047678830
13685833 64 18410577327237595691
13740256 8 18411982489759258745
13862211 1 18411979191599149239
14123256 34 18341341066608534375
14251751 18 18411978074611980424
14251752 14 17676760994705993485
14576447 43 18187083949603597296
15352361 1 18411701001881821951
15537594 2 18260834773904643275
15880784 105 16630237104094161351
17138139 8 17895185675212599714
17834072 33 18114184133779843036
17857418 61 18334857216690571864
1813 80 17750222755113383381
193927 3 18271816743065593357
200 152 17385725772839438564
20374829 77 18410574002700552977
20403669 9 18341897410944264199
20621476 21 17846229830118276278
21033648 29 16486396695135474098
21054139 6 18186520986955672130
21267235 1 18409736196800645747
21623969 137 16845577483429325894
2297311 6 18201446852453590204
23016692 55 18412269445129992108
23198884 109 15357695275989430621
23402539 116 18335417954477489918
23522609 53 18119844419171116405
23557571 272 17988090984638827740
23559900 14 18339917233858864777
239999 70 18272653472253009934
25147074 1 18336565866129433773
2767999 5 9367349210583716267
3004659 81 18260267473133208180
314173 85 18131354106995300009
329604 57 18408327709188065132
335352 9 18410572891058514637
351380 3 18335137600529688290
4325135 7 18409732898397728876
465052 167 18270970140571406766
5104073 3 18200601418522648945
559249 180 18409727353462775287
59682541 35 18200020868220588024
59682541 52 14129320876573972826
7495541 125 18272930531940342408
7970288 3 18338512040539480091
8863177 126 17898583226709799987

> <PUBCHEM_SHAPE_MULTIPOLES>
374.05
15.5
2.26
0.88
7.92
0.75
-0.03
-9.47
-0.56
-2.46
0.13
1.31
-0.17
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.792

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$