61052
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.5164    0.6779   -0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    0.3724    1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.6013   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.3010    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.1497   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.7958   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.1148    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    1.0059   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.5328    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    0.5878   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.0932   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    0.0564    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.6816    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -2.1259   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.2741   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -0.2669   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.6048    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    2.1533    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    2.4862   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    2.3435    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.7842    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    1.9970   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -2.5209    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    1.2507   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.6953   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.5638    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -1.0069    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -1.7100   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.9873   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -2.4783   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  2  0  0  0  0
  5  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 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
208
6
191
125
92
209
56
164
204
154
139
70
144
210
224
123
182
122
161
221
131
177
129
220
3
173
127
135
197
20
31
211
137
100
52
190
175
136
188
69
66
128
165
99
72
168
65
71
26
203
130
176
152
85
193
97
133
88
98
141
145
8
67
205
115
109
58
198
206
63
74
180
39
2
214
207
32
19
57
183
138
174
38
30
149
184
84
73
36
192
45
43
83
75
199
195
23
181
79
101
21
146
148
61
216
53
118
64
202
34
162
5
93
77
155
132
90
50
4
22
171
200
112
86
111
11
126
143
94
40
124
76
158
55
14
113
54
59
102
27
78
156
167
24
166
29
15
170
105
187
48
18
194
46
189
179
116
147
186
213
49
82
7
196
81
121
223
150
12
151
160
80
62
120
169
215
185
110
13
47
17
218
159
10
117
142
140
103
172
107
95
44
37
16
51
222
219
153
163
9
178
201
106
25
33
212
119
68
41
157
35
104
114
60
108
217
134
42
96
28
87
89
91

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.06
12 0.66
13 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
3 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 5 7 8 9 10 13 rings

>  <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>
0000EE7C00000006

>  <PUBCHEM_MMFF94_ENERGY>
21.9517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 17603872173718850645
10799339 124 18202002114125349249
10922523 26 18409444791057583133
11543360 7 12829494778678645345
12186901 62 17095797733812917893
124424 183 18343580746509735565
12616999 72 18261967322810899324
13296908 3 18411418405976558958
13675066 3 18272082799199654961
14252887 29 18412261736048765752
14350558 41 18409736157729039876
14386348 63 18411139108770105806
14866123 147 17261884247476250866
15239191 94 17749385987919392937
15422964 175 18340202990938419068
15635459 17 18341336587158325774
17804303 29 18333172773646251149
17834074 16 18335140890653861583
18186145 218 17458340861947963357
19107657 162 18410290315646996834
19422 9 17749110032171128541
20281475 54 18410298037919093397
20645477 70 18335416923732714231
21065199 12 18341330093151592745
21249577 43 18410294683465583334
2215653 11 18340204094623766543
22485316 2 18410572915773289676
2255824 54 17313105306284205156
23559900 14 18410574006906388788
3060560 45 11602812502405625280
314173 41 18260270750145860016
42 15 18342740706287311209
474 4 13614525189889153049
7364860 26 18191310583580333676
9709674 26 18262522618610736195

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.9
1.86
0.95
0.05
0.4
-0.14
2.77
-0.82
0.79
0.17
0.49
0.03
1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.902

>  <PUBCHEM_SHAPE_VOLUME>
162.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
