3739
 OpenBabel05082101303D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.7475    1.5885    1.9750 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -0.3544    0.4042 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.6183   -3.2396 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    1.7513   -0.7348 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -3.2444   -0.8729 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415   -4.0778    0.1958 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    3.0350   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    2.0573    1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -1.6898    2.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -4.0332   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8576   -0.3155    1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -3.2249    1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.2615   -0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.7119   -0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    3.4776    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    4.2980    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    3.2969   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    3.8120    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.5402   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    2.4270    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.2600   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.4009   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    0.1867    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.6765    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -0.6573   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    0.1902   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529   -0.8038    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -1.9646    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -1.6478   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -1.0979   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -1.7211   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -2.1753    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -0.8897    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -3.1023    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    3.9752    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    2.5084    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    4.3197    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    5.3357    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    2.7600   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    4.2808   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    3.8232   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    4.4947    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.9096   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    2.2898   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -2.3629   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -1.2623   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650   -1.7453    3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -4.7942   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
  9 47  1  0  0  0  0
 10 34  1  0  0  0  0
 10 48  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3739

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
39
254
223
161
27
224
194
102
256
128
158
55
143
88
24
17
12
96
155
1
216
198
193
75
260
28
108
252
180
40
134
215
245
187
191
94
176
185
181
47
22
7
20
160
82
72
240
46
2
197
251
157
100
220
8
218
44
131
29
105
151
178
154
208
74
247
213
164
118
133
239
30
225
114
206
231
127
45
62
233
51
173
50
87
31
130
150
9
262
84
221
228
190
99
214
222
146
33
95
129
192
186
139
204
136
58
69
212
165
59
232
25
11
93
210
19
26
189
140
81
261
229
61
217
92
115
122
152
265
149
159
144
163
35
14
48
60
132
153
4
234
123
5
37
166
219
207
248
156
264
201
90
172
211
57
244
89
141
13
230
79
183
184
21
16
66
170
78
124
97
168
259
67
182
49
196
148
68
64
137
255
76
109
117
250
249
177
195
53
126
258
167
138
145
113
112
267
18
205
70
243
73
241
111
171
80
107
23
226
56
54
121
188
242
203
199
175
86
120
209
253
227
135
235
119
174
42
85
179
91
266
238
202
32
77
38
263
63
257
104
15
162
43
6
103
237
41
52
147
142
106
246
36
65
98
10
83
169
236
101
71
200
34
116
125
110

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.65
11 -0.57
12 -0.57
13 -0.55
14 -0.55
17 0.06
18 0.06
19 0.57
2 -0.08
20 0.57
21 0.12
22 0.12
23 0.08
24 0.08
25 0.08
26 0.08
27 0.09
28 0.09
29 -0.15
3 -0.08
30 -0.15
31 0.08
32 0.08
33 0.63
34 0.63
4 -0.08
43 0.37
44 0.37
45 0.15
46 0.15
47 0.5
48 0.5
5 -0.08
6 -0.08
7 -0.57
8 -0.57
9 -0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 hydrophobe
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 12 34 anion
3 9 11 33 anion
4 15 16 17 18 hydrophobe
6 21 23 25 27 29 31 rings
6 22 24 26 28 30 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00000E9B000000FE

>  <PUBCHEM_MMFF94_ENERGY>
148.1836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
96.544

>  <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18272363192071194718
11991303 11 17606104105932555045
12107183 9 18201731643662473193
12422481 6 17703516488764791951
12633257 1 17132116861867944413
12786520 15 18053981443900060531
1361 2 18049152573461714235
13782708 43 17603864451895868546
14114211 80 17471299916642333052
14279260 333 17831014625289989858
14904385 45 18336541625586787539
14950920 106 18201437012868514567
15064986 96 17774173288426391493
15537594 2 18272652372182460132
15538507 32 18120662585626035140
15721738 202 17749401377072324460
15728490 83 18195246616190657258
16728300 4 18059293279664741175
19301676 85 17689422802912714783
19319366 153 17624969817939969733
20775530 9 18337381660928246660
354706 132 17242183348902126102
3737641 26 18340209596529717164
4435113 14 17460613638783025275
44880168 125 16845009001494575022
46194498 28 17676772067227096116
463206 1 18410855507700213470
513202 73 18334013861613790469
5309563 4 18411412938377852157
5776283 40 18049727610097445012
6422251 121 18333729096343926243
86090 222 17749952292590887419
9555976 147 17489322910214155355

>  <PUBCHEM_SHAPE_MULTIPOLES>
726.14
16.7
5.84
2.08
1.76
0.7
0.77
-12.64
-2.4
-4.91
-0.69
3.08
-0.04
-1.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1404.557

>  <PUBCHEM_SHAPE_VOLUME>
454.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
