60985
 OpenBabel05082101303D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -2.2416   -0.6066    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -0.8280   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.9029    0.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0439   -1.1721   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.9178    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -0.2974   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.5369    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -1.8961    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.4086   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.2026   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    0.5407    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -0.1876   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    1.3817    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    2.2721   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    0.3594    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    1.9238    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.0104    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -1.0420   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -2.2252   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -2.9278    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -1.7021    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.7252   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.6384   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    0.6824    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    1.2319    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.8395   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.1835   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -2.6243    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -1.3922   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    1.2660   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    2.3186    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.4273    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    0.5666    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    3.2236   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.9992   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    2.4553   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -0.6633    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    0.5644    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467    1.0379    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    2.6639   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    2.1447   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    2.1103    1.1634 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 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
M  END
>  <PUBCHEM_COMPOUND_CID>
60985

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
164
104
75
52
226
172
53
72
5
183
21
209
159
218
9
182
33
45
131
163
17
241
76
1
30
205
133
83
187
232
38
32
148
220
136
113
147
134
155
56
210
173
192
124
116
240
111
35
68
234
43
106
211
141
223
138
123
44
26
137
99
100
13
114
93
108
31
225
151
47
115
105
130
23
153
62
140
60
181
8
221
6
143
188
157
107
244
196
156
212
28
235
233
198
203
190
95
249
179
103
193
27
87
74
77
50
102
15
154
119
145
40
89
174
94
67
20
216
217
39
49
214
71
29
101
175
165
92
146
184
58
112
2
122
34
243
206
242
229
129
239
66
70
79
186
215
167
230
11
149
208
54
64
199
222
16
78
96
65
202
97
88
48
227
117
82
46
12
127
81
180
236
238
61
197
231
195
169
85
170
194
248
18
228
109
213
139
191
168
37
135
4
237
152
177
10
14
128
22
41
69
57
125
132
120
126
166
90
51
178
246
185
224
7
162
158
176
59
91
25
110
160
245
118
98
200
144
80
19
204
161
121
63
73
150
36
55
201
207
219
86
84
42
171
189
247
142

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
11 -0.28
12 0.66
15 0.14
16 0.14
2 -0.57
29 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 13 14 hydrophobe
3 11 15 16 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000EE39000000A4

>  <PUBCHEM_MMFF94_ENERGY>
26.1001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262792974434062917
10646746 165 18407761439230166140
11046707 91 9655573002555584563
11543360 7 17275382118448616702
11615756 56 18409168839635928284
11715629 250 18337957775093392245
12006461 19 9007051357594921398
121448 382 18261387879940844779
12500047 106 18260551169019857194
12596602 18 15864362375730764684
12633257 1 18261109695019858888
12670546 56 18114729508721665010
12892183 10 13479141223923786326
13583140 156 16153422878481117937
13675066 3 15647048287751572742
14004511 7 17749107803146294986
14123255 52 18262800645055651725
14251732 17 18411695457659135644
14251745 187 18342170102676132752
14251764 38 18201152273611502224
15775835 57 18337675192342121061
1741750 31 18335427858820092467
17834072 14 18272092716785368232
17834072 32 18264485088179568029
18186145 218 18341061713545731822
18915474 69 11671776087807674440
19489759 90 18412537734989692122
200 152 16128662925159826026
20112054 60 18334018327941843755
20281475 54 9151183043062128300
20300324 65 18272645783813267783
20645477 56 18409177605510984107
20645477 70 17417823794657366742
20871999 31 12247684841865384658
21524375 3 18113622274463635555
23402539 116 18335975432695291316
23557571 272 18268728249258024014
23559900 14 18271813380987629798
23590187 39 7853584530055365088
24859131 72 11602827904047396865
351380 180 18410848880676257276
548570 60 18342738524734218104

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.24
2.12
1.3
6.2
0.29
-0.13
4.42
0.52
-1.19
0.23
-0.33
-0.14
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
597.682

>  <PUBCHEM_SHAPE_VOLUME>
198.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
