101555
 OpenBabel05082101313D

 49 50  0  0  1  0  0  0  0  0999 V2000
   -3.6287    1.4275    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.8816    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -1.1575    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -3.0655   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -3.2158    0.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2370   -1.6365   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    2.3956   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336    0.9848   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -0.8225   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -1.1674    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.4974   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.1524    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -2.7334    2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -2.3921   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    3.4137   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    2.6811   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -0.4913   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.5342   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -0.8715   -2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    1.1830   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.2226   -2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.8045   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    0.9500    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    1.8702    3.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -3.4392   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -3.7017    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -4.2650    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    2.5828    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.1929   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -1.8079    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.1273   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    0.5154    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.6614    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.9364    2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -3.2753    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -2.9513   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    3.3580   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    4.4348    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    3.2378    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.9787   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    3.6947   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    2.5961   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -1.6166   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.9972   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463   -0.5058   -3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    1.3142   -2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    2.7005    3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    1.0416    3.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    2.2187    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  2  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  6  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101555

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.15
11 -0.15
12 -0.15
14 0.33
17 0.18
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.63
24 0.28
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
36 0.06
4 0.14
43 0.15
44 0.15
45 0.15
46 0.15
5 0.06
6 -0.14
7 0.14
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 7 15 16 hydrophobe
6 17 18 19 20 21 22 rings
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
00018CB300000037

>  <PUBCHEM_MMFF94_ENERGY>
74.745

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17609541268809890486
10305334 12 15964332434055624897
10366900 7 17169550692939497679
11370993 70 18117818092412779180
11582403 64 16084978249898514823
11640471 11 18130220467457072319
11725454 13 16879599666994638463
12156800 1 16750222525729253633
12539773 59 17988912410108851837
12633257 1 17970321842105408232
12788726 201 17489299824406028495
13134695 92 17755286882432996118
13583140 156 17313096428259633842
14123250 116 18129668620004751513
14468879 13 17603850213936363957
14787075 74 18198339766038505999
15295992 7 17386559146602271151
15664445 248 16196167579054574737
17980427 23 17988064618372349738
18219364 16 18040715827194168455
192875 21 18270095977609483264
19930381 70 18261094288898263861
20510252 161 17904479950197377494
21756936 100 18129401434758924112
22182937 141 18194131943306753232
22749437 52 18267568264785872524
22907989 373 17765719409444397420
238 59 18189039941401514614
38570 142 18055664826309635292
469060 322 17026005339433139683
474 4 18411128121942919846
49207404 50 17386016022439629119
5252454 2 18043267901494308084
57100710 29 17487331539277605507
57527585 21 17556314082481489213
6034566 193 18189063160032400637
633830 44 18199764577913891221
7288768 16 18264788699153497952
9981440 41 18051674823335182666

>  <PUBCHEM_SHAPE_MULTIPOLES>
477.19
7.86
3.81
2.54
0.7
0.95
-0.65
-6.96
0.82
3.37
-0.95
-3.86
-0.84
-1.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1004.414

>  <PUBCHEM_SHAPE_VOLUME>
268.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
