50897
 OpenBabel05082101303D

 47 48  0  0  1  0  0  0  0  0999 V2000
   -6.8804    1.6827   -0.2536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0417   -0.3933   -0.8605 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    1.0235   -2.1159 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.5683   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -2.2605   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -0.3642    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -1.4662    0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.0989    0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    2.7069    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.3183   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    1.2155    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.3348   -1.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.7886   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.7986   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -2.0622   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -1.7897   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.7422   -0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.3581    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -0.8319    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -0.2634   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -1.8792    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.1344    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985    0.3523   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -1.1605    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694   -0.9044    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    1.3107    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684    0.6583   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    3.2127    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    2.8605    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    2.8098   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    3.1890   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    1.0422    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.8113    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.5182   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    4.9589   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    5.2173   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    5.3536    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -2.9214   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -2.4535   -3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -1.3991   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -0.2942   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -3.1737    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    0.5656   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.3260    2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -2.1353    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -1.6941    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    2.3094   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
50897

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
11 0.28
12 0.34
13 0.66
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.34
20 -0.15
21 -0.15
22 0.39
23 -0.14
24 -0.15
25 -0.15
26 0.16
27 1.16
3 -0.34
4 -0.43
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.17
7 -0.57
8 -0.62

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 5 acceptor
1 7 acceptor
6 16 17 18 19 20 21 rings
6 8 22 23 24 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000C6D100000099

>  <PUBCHEM_MMFF94_ENERGY>
70.4713

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 13334729081999184161
11089746 13 18335419019798509154
11211813 74 18335696097694436669
11761917 116 17057505218800107183
12403259 415 18189069701325075442
12422481 6 14418678230516694279
13878862 14 18337376215442641196
14251764 30 10807949170785845992
14251764 38 18410581669270690776
14347424 109 11602813618696046110
14739800 52 17749374941432605377
15003188 100 18413392034060135076
15799311 1 14764353738539040775
1813 80 13830130576753415026
20157964 124 18342458153532213736
20567600 254 18410291445771892160
21033648 29 17676493886236541386
21315764 268 18261104136899375636
21421861 104 12973884845236555510
21475661 188 18334295409620685024
23522609 53 16486713432257960931
23559900 14 17968676955377730294
2838139 119 18187638064629968829
3459 39 16588291766465713981
345986 75 13046210694083199780
34797466 226 18343868814081800003
3737641 26 10519716557119397988
4072396 5 16225765194575564794
44317340 157 18410865339006889651
474 4 18271813453880410490
5109719 28 18261400004786561041
57091435 61 18408600361985802672
57591035 28 16329050357714476614
57634706 306 18188196719362990453
60123966 16 18412833499565313420
6086070 43 18193272980149616616
6327066 14 18124877013563106312
6700243 42 14116978871347983664
7918774 8 12463575118352724981
8509985 295 15357701885506515678

>  <PUBCHEM_SHAPE_MULTIPOLES>
505.37
17.25
3.7
1.64
18.32
4.37
0.34
10.57
6.03
-8.77
0.55
-0.2
-0.69
2.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1059.757

>  <PUBCHEM_SHAPE_VOLUME>
286.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
