103310
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.6956    0.3376   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.8982    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    1.4004    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.0666   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.5101   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -1.0717   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.1278   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.8390    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4528    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -0.6994   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.4877    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.8021    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -1.9250   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -2.9201   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    1.2820    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    1.7515    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.2927   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.2386   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    2.7088   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    3.4367   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -1.9431   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    2.9664   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.2792   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    2.7462    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.0807    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -1.7331    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -2.3191    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.6449    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.0880    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -1.5707    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.3565   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    2.3099    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.3080    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -2.4233   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -1.5046   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -3.3787    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -3.7175   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -2.4328   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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>
103310

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
57
47
196
171
94
138
206
81
16
75
24
93
163
151
159
209
33
53
162
3
184
12
95
199
2
190
85
69
218
115
87
127
113
150
156
101
26
182
23
21
167
211
68
72
116
63
135
91
152
111
188
76
133
214
158
125
7
143
134
73
183
168
15
59
8
216
108
34
89
78
105
67
36
161
213
70
88
122
44
217
198
208
109
10
52
181
178
173
220
4
189
112
11
155
65
205
35
219
132
123
104
14
18
6
17
145
174
119
32
126
102
71
79
22
30
46
45
80
128
77
62
5
117
103
166
100
201
193
49
160
54
99
176
202
194
38
177
40
137
170
60
31
90
55
141
97
203
175
146
120
19
58
197
86
39
20
41
149
187
195
215
114
56
37
157
121
129
204
82
61
92
66
84
191
74
147
180
64
42
29
164
43
27
124
136
130
98
51
48
148
192
172
25
9
106
200
107
140
110
131
28
179
165
96
185
142
50
207
13
212
83
144
153
210
154
139
169
186

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
3 3 4 6 hydrophobe
3 5 7 8 hydrophobe
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001938E00000039

>  <PUBCHEM_MMFF94_ENERGY>
12.9232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.116

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18046890602880615946
14081887 123 18269535192641372144
1420 336 18410575110464907979
14251711 518 18337113461574219690
14251745 187 17479184059332122534
15279307 12 18193863623704607037
15375462 189 18114469950810280016
15775835 57 18117846507763538944
20724930 33 18412822503879251684
20871998 184 18048603624854082820
21634736 98 18336275651494831276
232386 152 18336557036060996308
23419403 2 16971885100654782937
23552423 10 18191310587827457629
257057 1 18196924676876308685
2897 32 18049164667783736229
75552 356 18341896247155605492
8199 65 17042321112673404015

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.21
3.26
1.07
3.16
0.12
-0.15
1.87
-0.25
-1.18
0.71
-0.04
0.2
-0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.544

>  <PUBCHEM_SHAPE_VOLUME>
174.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
