5463905
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -1.3940   -1.0304    1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.1265    0.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0555    1.3276    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    1.5555   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.3515    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.9238   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    0.5570    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    3.0100   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.0933   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -0.7297    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.1482   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.7291   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -1.4424    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.4353   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.8600   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.7024    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    1.0332    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    2.3918    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.5134   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    0.9279   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -0.2030   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -1.3001    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    3.2850   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.6703   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    3.2482   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -2.4487   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -2.9273   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -1.1859    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    2.1636   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -2.6158   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.3747   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -0.9773   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.4443    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    0.8921   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -1.4127   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  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 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463905

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
247
127
217
181
110
131
93
124
59
195
148
203
162
141
150
226
37
232
92
58
121
56
184
248
90
72
32
235
26
145
130
223
197
116
129
227
241
49
52
183
236
209
172
70
191
47
151
55
106
199
5
192
210
218
115
98
135
175
7
69
136
177
215
20
229
44
216
133
149
15
100
22
64
231
87
13
194
111
10
137
24
76
88
143
164
94
176
80
54
167
78
214
85
179
152
89
113
243
2
107
123
128
161
46
60
157
205
174
188
16
30
211
99
245
190
208
114
118
187
25
180
77
27
202
228
3
138
225
126
178
108
6
168
71
19
119
61
63
17
173
95
134
14
109
166
170
139
185
8
158
67
68
171
117
142
75
35
39
18
213
146
233
101
201
38
165
21
48
103
159
230
204
29
40
207
122
196
120
239
182
45
50
140
219
222
86
169
36
242
112
186
31
155
163
102
153
9
42
4
12
144
221
83
65
200
234
43
82
156
51
57
154
212
193
34
96
246
91
240
28
237
97
81
238
62
73
84
33
74
224
206
79
66
104
244
105
198
132
125
53
23
160
11
220
41
189

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.06
28 0.15
29 0.15
3 0.14
33 0.15
34 0.15
35 0.15
5 0.45
6 0.06
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 8 hydrophobe
6 7 10 11 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00535F61000000F7

>  <PUBCHEM_MMFF94_ENERGY>
42.0756

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18198326373739548942
13299463 15 18334858333234583728
144361 1 18413393145908103491
14817 1 16199059191160823385
15001771 113 17700975702219175483
15775835 57 18343028808403918870
15852999 172 17623548870690346062
15881359 60 17487870424408071903
16945 1 18116430341055596041
18981168 100 11386927684652659234
20645476 183 17534910671280819066
21256008 148 18271797986954052463
22802520 49 18261115174886127129
22889148 1 18120906483131110293
23419403 2 15475567397510975071
23559900 14 17912911792029315026
4175511 376 17105340644032481605
430814 3 17172636957459034693
568465 68 15051467041026001382
81228 2 18260821605598561225
90525 40 18194126209224700196

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.09
2.57
1.56
2.04
0.85
0.09
-1.42
-0.73
-1.36
-1.06
-0.31
-0.17
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.334

>  <PUBCHEM_SHAPE_VOLUME>
177.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
