4100752
 OpenBabel05082101313D

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.7589   -1.2923    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -1.5218   -1.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    0.5185   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    1.0828   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    0.1957    0.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    2.3113    1.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396    2.6621    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.5575   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    3.4644    2.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.6662    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    1.4237   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.3384    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    1.1000    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.4695   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    0.3970   -2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -2.0388   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -0.8763    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.8211   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.0013    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -1.8967   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -3.0770    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -3.0247    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.3441   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    1.6344   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    2.0919    2.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    3.5475    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    2.9299   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    3.7038    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    3.2125    3.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    4.3649    2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.7381    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    2.1205   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    0.9990    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.2906   -3.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -3.0789   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -2.0169   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.0522    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -1.8946   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -3.9557    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -3.8639    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    2.5687   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305    1.6419   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    1.5336   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4100752

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.33
14 0.08
15 -0.15
16 0.56
17 0.18
18 0.09
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.63
24 0.28
3 -0.43
31 0.15
32 0.15
33 0.06
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.63
6 0.06
7 0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 9 hydrophobe
5 1 2 12 14 16 rings
6 17 18 19 20 21 22 rings
6 8 10 11 12 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
003E929000000076

>  <PUBCHEM_MMFF94_ENERGY>
76.2946

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.757

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17758909953851403736
11578080 2 18263367056383974633
11582403 64 16253265200610992477
11640471 11 13408740705398633874
12035759 4 17547561587956853169
12160290 23 17343251552532844184
12363563 72 17989490723027953886
12553582 1 18057348199996633578
12714826 92 18188786057558769667
12788726 201 17987532428189322920
13149001 5 18339344349524313689
13911987 19 17548719812067783572
14251757 17 18336817663055403569
15664445 248 17031069763442820191
16752209 62 18192425264800087792
17809404 112 18271517667698558218
20465049 17 18268135488891571757
20600515 1 18119777323528998872
21285901 2 17758381260620230207
21731516 1 17845114985193145008
23114952 82 18120096344788056985
23419403 2 17625495148338604072
23526113 38 18199172044463222521
23557571 272 18043802298093714681
23559900 14 17971750227393934909
23728640 28 17909855157586533538
238 59 17553739039360369341
2637199 183 16516244029188131501
298252 57 17168981184439029153
3027735 51 17905601099542810782
5161694 15 18334852827086361015
621550 34 17476069602720593817
6442390 28 12180142924898270856
7399639 24 17333917055790598745
81228 2 17987244334873588184
9709674 26 18190174774898680151

>  <PUBCHEM_SHAPE_MULTIPOLES>
465.45
7.4
3.66
2.17
1.24
0.26
-0.2
-4.27
-3.96
-1.44
2.08
-0.69
1.32
1.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1010.492

>  <PUBCHEM_SHAPE_VOLUME>
253.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
