61435
 OpenBabel05082101303D

 52 51  0  0  1  0  0  0  0  0999 V2000
   -0.2853   -0.6275    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.7880   -1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -1.2807    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6362   -0.4115    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.7181   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.9288    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.7834   -2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -0.1246   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.2150   -1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    0.9644    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.3026    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    0.6377    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -0.4481   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.6453    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    1.8112    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.6386    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    2.6472   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -3.1554   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    3.4691   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    2.8309   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -0.9314    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -0.2750   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -2.3988   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -2.3541   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -0.2877    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -1.6451    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -0.2560   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.4071   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -0.7977   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    0.6028   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.8065   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    0.9437   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.8773    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    1.4554    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.3333    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.6318    3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.9995    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.0586    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    1.1730    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -3.2834    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    1.7368    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    2.2947    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    2.2689    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.1471    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -2.6210   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991   -4.1584   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    3.2994   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.2188   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    4.5354   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    3.8409   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    2.1208   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    2.7096   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  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 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 18  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61435

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
13 0.66
14 -0.29
15 -0.29
17 -0.28
18 -0.3
19 0.14
2 -0.57
20 0.14
3 0.42
40 0.15
41 0.15
45 0.15
46 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 18 hydrophobe
1 2 acceptor
3 17 19 20 hydrophobe
3 5 7 9 hydrophobe
3 6 8 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0000EFFB00000068

>  <PUBCHEM_MMFF94_ENERGY>
36.3771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.544

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411144636588051522
11725454 13 17977089176591115285
12633257 1 18271812285380196674
13004483 165 18269822263296584239
13083527 12 17766561631024885295
13583140 156 18199750258799251974
14081887 123 18410293610087314408
14178342 30 18260272940838196018
14251764 3 18051699845207987281
15295992 7 17981337689720762176
16945 1 17462040641609091539
18219364 16 17703785912617326504
20600515 1 17842853380033069535
21421861 104 17472728169625416099
21524375 3 17756151081170291787
23227448 37 18412537730389081592
23419403 2 14688307275076246077
23526113 38 17336762119173390054
23557571 272 18270131213278690486
2748010 2 17614597772657264671
3187 122 18267300022297290210
35225 105 17898270737452315464
81228 2 18267045958081814027
84936 182 17039789465612939812

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.23
3.71
1.97
8.07
1.47
0.13
0.9
1.96
-3.44
-0.52
0.33
-0.17
1.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
766.468

>  <PUBCHEM_SHAPE_VOLUME>
243.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
