2839751
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    3.6724    0.9533    0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253   -0.8184   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725    0.0413    1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.2328    0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5616    0.7587   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.2975    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    0.4246   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.4485    0.0957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9355    0.3365    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    0.0246    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -1.6346    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.1104    0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0137   -1.2033   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.1183   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -1.3460   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.7214   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.3134    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.8201   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.7628    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.3877    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    1.2610    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.2112   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -0.5153   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.1571   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -0.4440    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    1.2730    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.2727    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -1.6192   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -2.1236   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    0.0147    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -1.8515   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -1.7571    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    2.1125   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.0938   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    1.0067   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -1.3969   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -2.1348   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282   -1.5869   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    0.8670   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    1.7105   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.0892   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -0.6582    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2839751

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.28
12 0.28
13 0.28
2 -0.56
3 -0.68
42 0.4
8 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 14 15 hydrophobe
5 1 2 8 12 13 rings
5 4 5 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
002B54C700000071

>  <PUBCHEM_MMFF94_ENERGY>
36.9272

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917701397512046171
10680689 15 18334293172011152377
11287383 113 17967818262291641896
11401426 45 8430316835755180537
117890 112 13190328059359509711
12236239 1 15357696388111679696
124424 183 11239994568723756255
12616999 72 18272937107493048502
12815109 37 8862943874774790466
14123238 8 18413107268695325020
1420 363 17531252755372780659
14251718 22 18409449219115994183
14251731 8 17704353277401170935
17834072 14 8214145183144130919
17834072 33 18412824724192779341
17834072 8 17489587861391264109
17834076 25 15430035440110050705
17844677 252 18413390938532848809
18186145 218 17846206770164387832
19489759 90 11458420250178625589
200 152 16845576417649571610
20645477 70 18340771434329702190
220451 1 18342463642315990015
22485316 2 18410569570294446479
23402539 116 18113330908008008463
23402655 69 18341891861957066525
23557571 272 17241322448361006053
23559900 14 17845928636577268920
2916195 48 18335129938666903880
351380 180 11025794301479510422
4047638 21 18412261753455455688
42788 4 17530684303223478416
4990 188 18202282493948761470
522135 26 18131068221493130850
5374978 207 9799691485472840774
542803 24 17603303743476830501
69090 78 18411133654040352950
7495541 125 18341889731864323504
77779 3 18130786763327082721

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
12.91
1.27
1.04
2.34
0.33
0.08
-1.32
-1.63
0.13
-0.24
0.18
-0.1
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.584

>  <PUBCHEM_SHAPE_VOLUME>
190.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
