90634
  -OEChem-10101916323D

 36 36  0     0  0  0  0  0  0999 V2000
    3.3389    0.7628   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    0.6187    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.1459   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8543    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    1.5947    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    2.5246   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.1735    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    2.2912   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -1.5549    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.2435   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -2.1652    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    1.5856    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -3.5549   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.5770   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -4.1840   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -0.2740   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.1663    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -0.2648    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    2.3017   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    3.5678   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    3.1973   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    1.9122   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.5144    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -2.2205    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -1.5242   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -2.2290    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    2.5794    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.3262    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -3.4871   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -4.2081    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -5.1760   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -3.5708   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -4.2963   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -0.1446    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -1.3107    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -0.0336   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90634

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
164
157
150
80
89
175
55
153
139
51
71
109
93
50
154
72
168
118
14
28
47
163
74
117
4
155
84
143
69
107
37
161
70
53
19
59
24
29
105
122
165
103
106
149
148
5
174
87
110
7
160
75
78
162
10
54
166
127
23
113
121
120
41
52
6
36
83
124
45
95
130
49
30
142
116
173
170
12
48
138
171
65
101
25
159
140
35
66
3
119
145
88
39
167
94
2
115
68
43
57
136
67
151
134
15
77
9
114
144
20
156
63
61
56
128
100
22
8
91
102
108
132
11
16
38
141
111
42
169
44
64
79
34
13
152
81
129
26
31
158
46
82
60
147
92
85
90
123
172
76
125
133
73
135
104
21
137
98
126
58
18
146
86
27
40
112
17
32
99
131
97
96
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.49
12 0.2
14 0.66
16 0.28
2 -0.43
3 -0.57
4 -0.12
5 -0.28
6 0.14
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 3 acceptor
4 7 9 11 13 hydrophobe
5 4 5 6 8 10 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>
17

> <PUBCHEM_CONFORMER_ID>
0001620A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.9526

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 17830157018651091133
12054548 360 17475805251504763798
12715332 25 18267032841346293200
12841375 5 18195554522359015571
13836976 161 18261670493194158495
14817 1 17123069143722564490
16945 1 18127669596085704424
17492 54 18117020830798528430
20233049 118 15378494028228648772
20602899 9 17984173523856974988
20645477 70 18333725802599576579
21421566 26 16897111343719160230
22620623 9 17258814892322267964
22713019 5 16821094988150911070
22802520 49 16971660426842302810
22889148 1 17035057631596942476
23530152 11 18266463285453738555
23557571 272 17040905474827142082
2748010 2 17259321290172257426
2803657 2 17764269089014286735
3060560 45 18261672665930860005
81228 2 16965199168188781153
8272917 22 18335707118247546025

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.56
4.38
1.25
5.9
5.43
0.11
-0.58
0.15
-2.4
-2.15
-0.44
0.06
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.952

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$