5357002
 OpenBabel01122615033D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.7502    0.8665   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    1.8091    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.7873   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    0.5536   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.9781   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.6510    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -0.6543   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -0.4889    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.7942   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -0.3092   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.9142    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -1.7114    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -0.9290   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554   -0.7377    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -1.9353    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    1.7079   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    2.6722   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    2.8970   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    2.0579    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.5982    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.7302   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.4246    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -2.7463   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349   -2.5990    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -1.5639   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.1521   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -1.5336   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.1943    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -2.5539    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -2.5684   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   -1.6169    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5357002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.12
11 0.71
12 -0.15
13 0.14
14 -0.29
15 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
6 4 6 7 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051BDCA00000001

>  <PUBCHEM_MMFF94_ENERGY>
29.4484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408043996032148693
12251169 10 17988917851789814468
12346177 29 18264480698722790285
12363563 72 18113901550158199090
12382932 28 18059290946669297816
12400797 245 18411979148485705990
12553582 1 18200878495036012757
12824470 246 18259981561402578961
13296908 3 18335701615608371941
13764800 53 11599420547192821748
14123255 52 10447925074759793739
14178342 30 18268995293128523104
1420 369 18408888459965568459
14251705 54 18409733966942609147
14251764 38 12389862639526084747
14848160 33 18260824946961401735
15375462 189 18129664234906432769
15422964 175 18409730621152302502
17834072 14 18262501637595028196
1798214 55 10015862072156963042
20281475 54 18260835873257924092
20291156 8 18409732850224413611
20361792 2 17531536369185559244
20442098 301 18131350808323078462
20559304 39 18341058509368500644
20645477 70 18114741663368427159
20671657 53 17676481756953803381
21501925 9 18410007749611533820
21524375 3 10087634901553046932
21864079 5 11239704297401205834
2255824 54 18048887586559167173
22646028 28 18187365423878889571
231179 274 10807941474457288762
251288 83 18408879651240423272
549884 4 11241973676626446158
8988823 20 17560229340983536721
93112 12 11819279936102141208
9882013 296 18059282241007718864

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.18
2.24
1.17
4.02
0.19
0.14
-4.96
-2.35
0
-0.05
0.01
-0.17
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.385

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$