31070
  -OEChem-05072404013D

 41 41  0     1  0  0  0  0  0999 V2000
   -5.0348   -0.4772   -0.7598 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.1527    0.7460 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5533    1.1520    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    1.1914    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -0.5025    2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.8522   -0.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -1.7420   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.9834   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -3.0546    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.7659    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -0.7909    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.3983    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    2.0540   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    1.5417   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -0.0172   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.1491   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -2.0488    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    2.9018   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502    0.9586   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -1.2781   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -1.3431   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -2.6363   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -2.4578   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -1.0406   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -2.8951    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -3.7372    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -3.5614   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.0078    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    1.4594   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.6983   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    2.4496   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.7656   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -2.5242    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -1.8395    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -2.7798    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    3.5811   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4918    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    2.2688    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.8508   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.1427    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224    0.7577   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31070

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
200
49
29
194
45
176
173
12
157
155
93
174
19
209
82
62
187
202
116
18
104
107
87
177
123
219
136
115
158
64
193
90
34
188
218
124
16
96
168
112
6
198
201
162
181
31
66
204
37
135
39
172
154
24
186
210
191
21
149
36
48
109
197
79
185
178
23
165
182
99
111
80
156
97
25
103
163
164
175
51
179
76
81
43
74
206
84
211
108
61
166
95
68
126
121
17
106
20
131
160
70
153
216
15
47
189
35
105
44
205
199
143
169
7
214
46
150
212
72
77
88
146
2
86
50
148
129
11
130
138
98
28
13
71
26
142
33
73
145
144
27
38
147
118
85
114
5
54
140
113
55
42
196
180
161
151
167
41
170
171
192
203
10
152
53
159
139
184
217
59
137
40
195
58
94
207
56
133
78
208
122
57
30
127
63
8
3
141
92
183
117
69
101
60
32
91
52
213
83
14
120
110
67
190
132
125
75
4
134
22
119
215
9
128
102
65
100
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.08
11 -0.14
12 -0.15
13 0.28
14 -0.15
15 0.1
16 -0.15
17 0.14
19 0.23
2 1.51
21 0.36
28 0.15
3 -0.35
31 0.15
32 0.15
4 -0.55
5 -0.7
6 -0.9
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 5 acceptor
3 7 8 9 hydrophobe
6 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000795E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4062

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 17980495468367835602
12616999 72 18201431519219876712
13533116 47 18131069329721313433
13544592 145 18335985281493209127
13911882 115 18121797263406326202
13955234 65 18272083916080868016
15375358 24 18261387905588816025
15502722 9 18342181081224133116
1813 80 16986894345655916590
18186145 218 18187918418557243029
19784866 240 16773237275520411871
20388580 30 17916593033809064582
20645477 56 18040713680185300165
20645477 70 18202001014566430935
20671657 53 18126288541352480606
21618674 68 18334852835581811268
23402539 116 17605543564637490976
23557571 272 17969510479400893921
23558518 356 18198345039672958817
23559900 14 18407759226973888126
23596394 208 18410860945207561692
312423 11 17846509088406370009
34934 24 18115297999093435121
5281201 14 18338514140640714525
58051976 378 18261949755904398604
59755656 215 18408044026767235844
633830 44 18336536128497698965
7364860 26 18410008828154714336
81539 233 18337953506317951380
90127 26 18187650159516928401
9709674 26 18408601465886979119

> <PUBCHEM_SHAPE_MULTIPOLES>
376.12
10.53
2.91
1.34
7.62
0.38
-0.02
-1.67
-2.53
-4.47
-0.33
-0.72
0.58
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.722

> <PUBCHEM_SHAPE_VOLUME>
233.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$