106740
 OpenBabel05082101313D

 54 55  0  0  1  0  0  0  0  0999 V2000
    4.8798   -0.5037    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.7324   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -2.9565   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.5977   -0.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.5824    0.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4552    1.7974   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.8095   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.4615    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.7570   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.5692    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.9713   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.9161    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -0.5403   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575   -1.1033    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.6002    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182   -2.6226    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -0.7159    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.6146   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937   -0.5735   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    1.8415   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -0.5345    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.8805    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    0.6926    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -1.8691   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -2.9397   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -0.3322   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.8142   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.7195   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    1.0914   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    2.8031   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    2.8253   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.6594    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4277    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    1.2721    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    1.2446   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.2531   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.7531    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -1.0426   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -0.8005   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.6084    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -2.9155    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -3.1353   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -2.9874    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141   -1.0212   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    0.3577    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804   -1.1987    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -1.0262    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    2.7727   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -1.4464    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    2.8358    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3209    0.7233    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -3.5557   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.4898    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.6711   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 47  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  2  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  6  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106740

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 0.14
12 -0.29
14 0.28
15 0.33
18 0.18
19 0.09
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.63
25 0.28
3 -0.57
37 0.15
4 -0.63
40 0.06
47 0.4
48 0.15
49 0.15
5 0.06
50 0.15
51 0.15
7 0.14
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
3 14 16 17 hydrophobe
6 18 19 20 21 22 23 rings
6 5 6 7 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
0001A0F4000000C6

>  <PUBCHEM_MMFF94_ENERGY>
70.6652

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18192436478896654020
11405975 8 18271524285868485185
11524674 6 17632294571246561631
11796584 16 18202289117141701510
12107183 9 18337957792231608857
12236239 1 18186523224222280353
12422481 6 18411982442377663726
13167823 11 18336545014236466420
13533116 47 18413389826579151744
13782708 43 17489022794741892951
14251751 18 18341891909586965130
14251758 9 18413102849168845597
14347332 77 18113896018457060956
14420673 8 18410294670591334807
14528608 73 9727632813081753124
14955137 171 17894923940105982349
15042514 8 18122912186468679039
15183329 4 18408040710387435598
15250474 111 18339917237958673006
15348495 7 17917141805574353504
15419008 42 17840022944728777501
15537594 2 17968089790171782682
15799311 1 18337404784968923362
17492 89 18120094141828328879
17844677 252 18411705404118435592
17857418 61 18413670206022339698
1813 80 17240201040779257324
19141452 34 18410853269985075844
19377110 9 10519704535796035181
19958102 18 18336255821451594599
21267235 1 18113624499757685945
21315763 191 18334295391981821454
21641784 216 14635147876516722238
21703447 108 17340109457659020315
220451 1 18337401512309449364
22950370 63 18261111889442062356
23522609 53 17970659357230920140
23536379 177 18410014325296492168
23559900 14 18201433722438334424
23569943 247 17677889024584598810
3004659 81 18410016524978630604
3298306 158 17989211438474456951
338550 245 18408042935492127710
3680242 22 18339085869839896794
4073 2 18189058762528623624
44062 13 18271245023074199487
463206 1 18260548957143296362
465052 167 18413392012780419204
5104073 3 18272654596785687161
5265222 85 18198914784633283916
5385378 56 18057617482046539635
559249 180 18410291402484660799
59755656 215 18270964544381851325
59755656 520 18272366474159522469
633830 44 17240766232774301476
6437827 68 18412826867402922742
7226269 152 17703792492269879961
7970288 3 17690560110612346071
960060 61 17894638063140669084
9965369 4 18411700967949403553

>  <PUBCHEM_SHAPE_MULTIPOLES>
491.9
17.18
2.81
1.07
4.26
1.94
-0.08
3.17
-1.42
-0.84
0.45
0.93
-0.15
-1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1019.782

>  <PUBCHEM_SHAPE_VOLUME>
278.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
