103648
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -3.0622    0.9289    1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.3524   -0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5049    0.8053   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.6806   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    0.7586    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.6129    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -0.4573   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.3346    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.0059   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.0795    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    1.7326   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.8070    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -0.3706    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -1.2513    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -0.8990   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    1.7684   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    0.7856   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.9448   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -2.4998   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -2.4568    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -1.7306    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -0.6704   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -1.2562   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    0.4758   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.3288    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    2.7656   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    2.4390    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -0.8510    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    1.3819   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    2.6820   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    1.1600    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -1.4066    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.8077    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -2.2247    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.6005   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -1.9952   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -0.5809   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103648

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
15
103
145
75
71
95
130
153
80
147
157
124
12
51
24
55
50
1
175
135
185
113
27
168
78
182
111
33
123
90
155
160
58
121
39
183
72
3
60
148
82
150
97
177
37
68
174
18
66
117
83
166
85
23
106
115
2
100
26
188
98
172
126
140
112
10
156
13
6
102
74
79
110
62
132
105
101
163
4
164
36
57
122
173
28
114
108
159
176
8
125
187
184
170
44
14
31
138
45
65
20
7
63
144
56
149
29
16
131
25
180
19
81
118
146
93
46
21
11
161
34
48
91
84
142
169
53
96
41
9
152
136
171
69
70
88
186
43
104
94
38
133
165
181
107
116
17
59
76
89
129
77
49
64
52
120
73
5
154
143
139
179
30
86
87
134
40
92
137
158
61
42
128
67
119
178
47
167
32
141
35
127
54
22
99
151
162
109

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 0.06
25 0.15
28 0.06
3 0.14
31 0.15
5 -0.28
6 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 13 14 15 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000194E000000091

>  <PUBCHEM_MMFF94_ENERGY>
28.3161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17897150339245241106
10130415 120 18411420622338049744
10922523 26 18411702092734969556
11132069 177 18201999876457898592
12186901 62 16008745793066689039
12553582 1 18336552638151466004
12932764 1 17749107837257931642
13296908 3 17749106729045820356
13571099 22 18334565880331994572
13675066 3 17988652873745460833
14144814 61 18411139168593510952
14289901 80 16630519674313711322
15375358 24 18337382846782221608
16752209 62 18115573843093759456
16945 1 18260828198050859911
17844478 74 17313391144799923969
18186145 218 18334016107338087862
18511873 20 18342747307757663913
18522853 295 18261116261919060690
20201158 50 18411416228702628494
20279233 1 17968648427898793516
20645476 183 16008743628165983714
20645477 70 18335410296793433454
21069387 34 17989205979438764958
21501502 16 18266745877069036350
22802520 49 18044938110768953377
23402539 116 18339630141132956934
23493267 7 15936680476693594949
23557571 272 15410624717456923801
2748010 2 17972036104627792571
296302 2 17417809569524799536
3248919 1 18201157757877744764
3286 77 17417232330014763338
598444 67 17458349658262590507
7364860 26 18197498639506243592
74978 22 18336829817633431472
81228 2 18267593407746313832
9862522 239 18051698733128371769
9882013 296 12319448935113053734

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.89
1.83
1.29
2.27
0.26
-0.15
-1.75
-0.28
0.68
0.05
-0.5
-0.15
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.205

>  <PUBCHEM_SHAPE_VOLUME>
178.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
