15701285
 OpenBabel05082101323D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.3121    1.6154   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -1.4756   -0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -0.0445    0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4263    0.6723   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    0.4674   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.5472    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.2147    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -0.4808   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.1388    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    0.7172    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1348    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    0.5255   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.7524   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -2.1032    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -1.9632    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -1.7838   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    0.2471    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.8756   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -0.7980   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -1.0779    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    0.3704    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.2156   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.6787   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    0.9129    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15701285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.51
8 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
00EF9525000000B1

>  <PUBCHEM_MMFF94_ENERGY>
15.736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334299776953493888
11062470 55 17022904549028284353
12932764 1 18335409188976726872
14325111 11 18339080492550761552
14993402 34 18343297076720015989
15775835 57 18343019990841237570
16945 1 18343590645913246776
23235685 24 18113897182413783858
23402539 116 16056878023033062729
23402655 69 18268134385063761021
2748010 2 18049156674992062276
29004967 10 18040442100343500809
528862 383 18335417907317648482
528886 8 18408881862695003882
57812782 119 12103560862160200697

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.29
1.37
0.76
0.71
0.23
-0.03
-1.07
-0.68
0
0.21
-0.14
0.06
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.608

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
