103607
 OpenBabel05082101313D

 41 41  0  0  1  0  0  0  0  0999 V2000
   -2.7024    0.1541   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -0.6932   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.1326    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.3023    0.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9495    1.4206   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.3715   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.3537   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.2244    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.2214    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -1.0291   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -0.3708    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -2.7819    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -0.6853    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.7533    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4242   -0.3629    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    0.2176   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    1.5903   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.5780    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    2.4096   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.4689   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.6271   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.4078   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    3.2073    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    2.3118    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    2.0137    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    2.2009    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    1.0871    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    0.4626    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.8104   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.1177    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -2.8886    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -3.4681   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -3.1077    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.9119   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -1.7741    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.0152    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -0.4521    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    0.6838    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    1.8105   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    2.3277   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    1.6342   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  3  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  6  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 17  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103607

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.29
11 -0.29
12 0.14
13 -0.29
14 0.42
16 0.66
17 0.06
2 -0.57
29 0.15
30 0.15
34 0.15
4 0.28
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
6 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000194B700000030

>  <PUBCHEM_MMFF94_ENERGY>
35.6363

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17967808319854257045
10764073 3 17540207066659241240
11715629 250 18335412487437698941
12251169 10 14490461010976800529
12654215 9 18410295813484717008
13134695 92 18340196376599281166
15210252 30 17968389986658469836
15239191 94 12535352302887623925
15342816 4 13542165222217987725
16752209 62 15698001778512880051
16945 1 18262539051550820714
18186145 218 18201444662189035227
20279233 1 18334579070224065923
20281475 54 14405183980633684535
20442098 301 9367337133431156857
20645476 183 17703499004343359063
20645477 70 17989491809644448703
21503847 285 16733551498827812317
21864079 5 16443348624828300093
22289505 5 18342447106697506517
22892500 29 18343293790964805620
231179 274 18271522091414250032
23419403 2 17901074479682193238
23557571 272 18263082270250482595
23559900 14 17749108842370475995
23598291 2 17130729209036020403
276578 36 12829501362984900622
3060560 45 17988925595721312062
5281201 14 18335422331624080087
6049 1 18115325443892245939
633830 44 17489320659250332371
7364860 26 18411976936583089370
74978 22 18131639988666582571
7615 1 17417821590948545811
81539 233 18201717414108344556

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.97
2.12
1.58
11.24
0.29
-0.21
-1.64
-1.78
-1.7
0.27
-0.6
-0.29
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
674.283

>  <PUBCHEM_SHAPE_VOLUME>
199.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
