91688
  -OEChem-10091912283D

 33 33  0     0  0  0  0  0  0999 V2000
    5.1519   -1.5972   -0.9759 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.7460   -0.8948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    1.6925    0.3801 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -2.0757    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    0.2099    0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.0559   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.0562    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    0.0201    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    0.1785    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449    0.0863   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.1174    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -0.0455    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316    0.0525   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.9033    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -0.4608   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.8672   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -0.8028   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.9526   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.8680    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.8869    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.8584    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.8989    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    1.1206   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -0.6260   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -0.7172   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    1.0360   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.8334    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.9190    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123   -1.0064    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.7429    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9132   -0.0450   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981    1.0172   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8350   -0.7413   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91688

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
140
16
132
133
142
38
29
90
127
6
12
119
97
95
135
84
136
143
46
94
30
39
14
111
75
137
88
108
49
145
68
100
125
106
37
2
19
93
86
144
27
67
85
99
22
60
122
78
101
138
70
10
18
20
79
50
62
82
123
115
45
69
54
66
3
114
9
61
131
58
26
36
15
40
120
116
11
31
141
43
121
42
128
23
32
103
8
113
44
77
124
48
118
64
89
83
134
4
102
41
51
55
80
33
117
63
74
76
112
13
81
28
73
5
129
139
7
98
24
47
65
71
57
34
25
96
21
52
109
53
72
110
35
105
130
17
107
91
92
126
56
59
104
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.14
11 0.3
14 0.62
15 0.15
16 0.24
2 -0.14
3 -0.09
4 -0.57
5 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 4 acceptor
3 6 7 9 hydrophobe
3 8 10 12 hydrophobe
5 3 5 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001662800000001

> <PUBCHEM_MMFF94_ENERGY>
6.7667

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 10807940357671788531
11638347 137 10879994679814418941
11724838 91 11025810807465902161
12236239 1 17775570823365608153
125118 31 12685081563444957007
12714333 28 17385722513027813217
12730499 353 18113343006852065715
13533116 47 18131634460885397475
13668630 136 16559032714395234901
13836976 161 18272653441661160214
14251718 22 18113337531496379835
14933364 13 18407478860911311389
15183329 4 17775289361548196705
15348495 7 11311759710281147015
15475509 35 13398081830069822804
17834072 33 18342454859513785273
17834076 25 16008746909932304745
18222031 100 15985388901627574769
20281389 69 15936401235353099053
20645477 70 18342178830323880622
21130983 4 13984664733515225591
21150785 3 17846781844826524261
212847 35 13334740145787127686
220451 1 18060136549222211767
221357 26 18409166593125562716
22289505 5 18187358809756211604
23081809 10 17917718976570478833
23402655 69 18411985775625420744
23424782 7 18114750451378235651
23559900 14 18340483482526179953
2767999 5 15068336822435172213
2871803 45 18408326562347303616
29717793 49 18059580161066046372
300161 21 15791725317990433273
3004659 81 18272931596322137267
3060560 45 18409452488345937150
3472631 163 15864364578895656190
351380 3 17275099523144779183
465052 167 17203890777557808279
522135 26 18342454837537841074
5374978 207 10737282446098234103
59682541 52 18336265652183562798
6025842 7 18408885118597153914
6327066 14 17973734859717473996

> <PUBCHEM_SHAPE_MULTIPOLES>
326.01
18.99
1.53
1.04
35.96
0.17
-0.01
-0.69
-8.16
-3.51
-0.2
0
-0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.459

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$