61050
 OpenBabel05082101303D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.1008    1.9413   -1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    2.3854    1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.3252    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.2252   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.3322    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -0.7391    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    1.6483   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -1.7706   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    2.6342   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -2.7086   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    1.1226   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    1.8896   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.3506   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.2250   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -0.8400    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -2.5886   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -2.2037    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -3.0779    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    0.8684    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    1.8691    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.6902   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -0.3691   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    2.8329   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    3.1053    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.1715    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.2485    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.1585    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    0.8565   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   -1.2615   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -2.3578   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    3.0485   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    3.4820   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -2.1544    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -3.4382   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -3.2571    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    1.2881   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    1.5662   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.8552   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.1685    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -3.2692   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -2.5848    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -4.1396    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61050

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 0.2
12 0.66
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 13 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000EE7A00000013

>  <PUBCHEM_MMFF94_ENERGY>
21.996

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18410576197191575041
11036077 51 18128542552874350873
117890 22 18341896315922633252
12174731 88 17755566158666215314
12555020 224 18337940208930710245
12633257 1 16630254721849328585
12643181 29 18263356985270506862
13255334 9 18410291428470761880
13257819 37 17315615328438439117
13551218 46 18339365292059344011
13911882 115 18341886433867673024
14100547 121 17917427691498561415
14123255 352 9727630596999694400
14251731 5 18409731776883373384
14251751 18 18409169871050383078
14420673 8 18339648815424289870
15375462 189 17693105475761501605
17492 89 18337953527196916258
20291156 8 18191865832598980937
20403669 9 18341896273010007110
20621476 30 18265336106433112434
20621476 51 17985817357585235646
221490 88 18410572920706794336
23379529 103 18410296896027595582
23428019 142 17530687580932996546
23466295 7 18261121780746425003
23559900 14 18339631321901511872
316301 35 18410567363277433570
5365585 94 18187932819318998650
5486654 36 18341337695407354016
56633871 153 18340494473226599515
88748 71 18335144223579904440

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.16
4.21
1.09
19.12
0.7
-0.06
11.56
-0.96
-0.11
0.05
-0.7
0.12
0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
704.089

>  <PUBCHEM_SHAPE_VOLUME>
214.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
