557222
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.2571    0.8004    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.4446    0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.6949    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.2289   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -0.0755   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -1.4549    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.2539   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -2.6273    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.6906    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    1.3424   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.2474   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.9217   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.5180   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -0.6480    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.1620    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -2.1346   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    0.0057   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.3052   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.5736    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -1.6399   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    2.0308   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.2222   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.5529    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -2.4528    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -2.7727    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    2.1406    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.7599   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -1.3132   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -2.4637   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.6596    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  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
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
557222

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.46
11 -0.04
12 -0.15
13 -0.15
14 -0.01
2 -0.28
28 0.15
29 0.15
3 -0.57
30 0.15
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
4 4 5 6 7 hydrophobe
5 2 11 12 13 14 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>
000880A60000009C

>  <PUBCHEM_MMFF94_ENERGY>
21.9088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411140276674058727
11357001 24 18340492166622939689
12506688 2 18119819259473475963
12553582 1 18198909308144117839
12824470 246 17749380490372206467
13296908 3 18341609309086138990
14115302 16 18259705575494403341
14251705 54 18336549437926466558
14251731 5 17971762317975643979
15422964 175 18340212984947995703
15885798 251 18336274539119517371
19107657 162 18412543202208967694
19766037 51 18190478210090758455
20871998 184 18060419079842960317
21061003 4 18059010717243470737
21665056 4 17974566897169723533
23500284 5 18410299124651249363
23532345 11 18340763728793869664
53428517 46 18408039598186201638
81228 2 18270675364287176249
8809292 202 18338796715202704374
9709674 26 18129938958226203150

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.57
2.58
1.11
3.42
0.09
-0.1
-4.01
0.81
-2.36
0.91
-0.51
-0.12
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
539.085

>  <PUBCHEM_SHAPE_VOLUME>
161.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
