102507
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
    3.5075    0.2042    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.0148   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.5160    0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4572   -0.8577   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -1.3061    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -1.2011   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.0533    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    0.1537    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -0.7248   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.5446    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.2501   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    2.3922   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.8406    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.7590   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -2.6006    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.2237   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -1.1870   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -1.9291    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.6961   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -0.7547   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -2.2864   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -1.3054    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.0291    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -1.5884    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.5065    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.5180    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.1422   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -1.3426   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    0.1069   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.5555   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    2.7612    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    2.9467   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    1.3751    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    1.4632    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -0.0689    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.5789   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    2.1165    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    2.5669   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  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 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102507

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
215
174
140
204
23
120
100
109
205
113
47
203
29
167
137
45
178
93
128
53
133
34
99
106
117
83
170
19
188
12
22
82
186
176
103
164
46
209
3
156
210
144
24
180
193
74
184
131
81
98
59
43
191
147
163
20
150
213
196
162
88
11
54
44
175
207
195
132
101
158
201
152
4
27
71
198
111
90
58
78
211
30
119
63
67
199
148
136
36
66
202
182
86
127
214
48
141
173
51
200
76
7
206
95
55
134
183
153
60
69
80
130
61
138
122
187
14
159
125
102
126
35
62
72
129
121
212
94
70
31
17
65
96
124
75
123
177
18
149
8
155
28
135
154
142
118
107
189
145
171
38
91
21
15
112
92
6
10
40
77
9
165
194
190
116
197
68
42
157
208
85
56
115
97
160
192
146
52
57
185
33
166
26
105
1
169
139
79
13
172
179
161
181
41
64
5
151
50
143
84
108
89
104
168
16
87
114
39
32
49
73
25
110
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 -0.28
11 0.28
12 0.28
13 0.14
14 0.14
2 -0.56
26 0.15
6 0.14
8 0.56
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 10 13 14 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001906B000000AE

>  <PUBCHEM_MMFF94_ENERGY>
38.4126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.699

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15430035444342000399
10922523 26 18131633387296444278
10980938 120 18336541612585724050
12162725 195 18339637948940447903
12251169 10 18408326566684488253
12491281 212 18410291427917094795
12696612 119 18334294249430817477
13221675 6 18409164402665263823
15309172 13 17095519595451153210
15775835 57 18273214183911421625
16945 1 18261944210922193518
17802600 8 18410282636314205805
17834072 14 15482398573334029182
18186145 218 18272928319493893666
18511873 20 18343582945300570676
20233049 118 17418372463190108626
20645476 183 17917990568727714735
20653085 51 18271248317018547434
21524375 3 18343863329456074911
22094290 62 18411415128974579780
22926399 65 16773795879183057931
23402539 116 15410894029149490722
23419403 2 12405385466913260814
23557571 272 17060054903874049551
305870 269 18262791857215148899
7832392 63 18343013367933056364
81228 2 16519349299038375842
9882013 296 15791741797020519779

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.71
1.98
1.22
1.52
0.9
0.06
1.85
0.87
0.09
-0.27
-0.62
-0.26
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.471

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
