6437138
 OpenBabel05082101313D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.4134    2.0012   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    1.6916   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.3075    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    1.3153    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    1.5174    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.4486    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    0.2240   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -0.6394   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.0222    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8828    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -1.8971   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.4604   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.0132    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.5949    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -0.1571   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -1.9384    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -1.0692   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -2.8505    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -2.4159    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    1.2433   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    3.4003   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    0.8993    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    2.3025    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    2.1669    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    2.0541   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -0.0280   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -1.6690    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.2577    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.3119    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.9334    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.9047   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -1.9980   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -2.7762   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.5437   -2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -1.2385   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.5198   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046   -0.8501    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -2.3479    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -0.7549   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -3.9018    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -3.1268    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    3.8573    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    3.5532   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    3.8657   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  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
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437138

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.14
11 0.14
12 0.14
13 0.38
14 0.18
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.28
26 0.15
3 -0.63
30 0.15
37 0.06
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 8 11 12 hydrophobe
4 4 5 6 7 hydrophobe
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623912000000BF

>  <PUBCHEM_MMFF94_ENERGY>
63.5276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17841422941692472072
10498660 4 18333723615686165673
10670039 82 18113618971754734142
10730089 88 18342463586386463404
11796584 16 18339364068152192950
12173636 292 18262502703152969469
12236239 1 17167855396027087619
12390115 104 18340770326518212441
12616971 3 16226036778310963184
13617811 41 18114743841202099007
14251751 18 18410854322785345890
14251757 17 18272654536893547426
14251757 5 18408328778297240137
14386348 63 18060143179981881714
14573314 32 18342457053835950228
14790565 3 18050284765839426921
14848160 33 17346330263016706470
14910302 57 18412541007343276110
15961568 22 18044651151615937020
17844677 252 18335703879246288072
20645477 70 17275109444529698070
20693207 138 18201726154129291764
21033650 10 18114474370569238272
21065201 7 18409445890817163266
2215653 11 18060136544299542623
22393880 68 18410012113799706810
2297311 6 18336269054251094931
23366157 5 17534326865278075347
235170 7 18273217529812218932
23526113 38 17846205661793644768
23557571 272 18337670922654330344
23559900 14 18341897368416324652
23596394 208 18202285801537893846
312425 83 18188228528302300444
3298306 158 18200591393420776350
46194498 28 18269280239045678148
474 4 16081088186444024160
4990 188 18412826906574119170
5281201 14 18343306985273098476
59682541 52 16700880601999634789
7399639 24 17913759798413409216
9709674 26 18271801367040508163

>  <PUBCHEM_SHAPE_MULTIPOLES>
415.45
11.9
2.96
1.45
5.34
0.68
-0.04
-1.31
-3.26
-3.43
-0.52
2.12
-0.17
2.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
845.898

>  <PUBCHEM_SHAPE_VOLUME>
241.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
