4411
 OpenBabel05082101303D

 49 50  0  0  1  0  0  0  0  0999 V2000
   -3.6200    2.6538   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    0.6862    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    0.1816    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    2.9802    1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.1882   -0.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    1.4328   -0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4929    0.4438   -0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0038    0.8977   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -1.0444   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.3956   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.3237   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.6936    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -0.5708   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.5415    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.9906    0.6683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3567    1.1848    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.1351    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.9037    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -2.8256    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885    0.1368   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714   -0.6220    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -1.9905   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    1.6804    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839    0.6348   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.6606   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.7270   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138   -1.4497   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -1.6029    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -3.2787    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.5138   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203    0.7564    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    1.8972    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.6207   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    1.7729    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.6348    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -2.1374    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -3.7708    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    2.9980   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764    1.6117    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -0.4078   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    1.1564   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    0.1981   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -1.0618    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.3302    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -1.2930    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751   -2.5863   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -1.9763   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -2.5127   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    3.5125    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 38  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  1  0  0  0
  7  9  1  0  0  0  0
  7 24  1  6  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  6  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4411

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.14
11 -0.14
12 0.08
13 0.27
14 -0.15
15 0.28
16 0.27
17 0.28
18 -0.15
19 -0.15
2 -0.68
29 0.15
3 -0.36
33 0.36
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.68
49 0.4
5 -0.9
6 0.28
7 0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
4 13 20 21 22 hydrophobe
6 10 11 12 14 18 19 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0000113B00000066

>  <PUBCHEM_MMFF94_ENERGY>
67.6563

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.921

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18189336762835100589
11405975 8 18342457092364036057
12236239 1 16515404070812737439
12363563 72 17845950562928438844
12390115 104 18266465313322205309
12549972 3 18268429216591833514
12596602 18 15575004978442678965
12788726 201 18198906899332031624
13134695 92 16917061187852581312
13402501 40 18412826876351248462
13544592 145 18411136956785554232
13944108 23 16968850071228336365
14251740 79 18341900636427845345
14251751 93 18339634556127196469
14251752 14 18187367597981647846
14251757 17 18341891883521561218
14251757 5 18334022683181418844
14790565 3 18118687608673930637
14866123 147 17480876220801659850
14955137 171 17968952997605861681
15575132 122 17095520665404237605
17349148 13 15195572324727723172
18186145 218 18410844482439952529
19049666 15 18340483490720293648
20645477 70 17632581586894509948
20832881 197 18342740680738962914
20871999 31 18260275178631506860
21279426 13 18195808466463074396
221357 26 18343297059477096565
2215653 11 18272652341864390638
23175994 123 17917716811437774800
23557571 272 17827636168899771992
23559900 14 18339079410356536236
3004659 81 18260832549913540654
3298306 158 18412825755164921870
350125 39 18334856074683003745
3729539 64 18192999205591098334
44062 13 18413109493589319470
495365 180 17774429611979450752
5161694 15 18341894104077688172
5283173 99 18409165507210947736
59755656 215 18335978684608091543
621550 34 17549821530854257424
633830 44 18340473565119398701
7226269 152 18341322293854947840
7399639 24 17406825654284455496
9709674 26 18196084667156713218

>  <PUBCHEM_SHAPE_MULTIPOLES>
424.29
11.39
2.9
1.29
5.36
0
0.03
-0.79
3.79
-0.96
-0.89
1.11
-0.22
1.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
873.54

>  <PUBCHEM_SHAPE_VOLUME>
244.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
