10986465
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.3619   -0.7673    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.3405   -1.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    2.3414   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.4098    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.8292   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    0.7072    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.1880    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.0175   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -1.1797   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -2.1247    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -2.0810   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    3.3419    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    2.4328   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.8113    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.3624    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.3792   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.1785    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    0.8605   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.1608    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.4501   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -2.6576    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -2.1669   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -2.6036    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -3.0536   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -1.9197    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10986465

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.28
11 -0.3
16 0.15
17 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
3 0.14
4 0.06
5 -0.29
6 -0.29
7 0.28
8 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00A7A3E100000081

>  <PUBCHEM_MMFF94_ENERGY>
19.4382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18410846634044942682
14251717 144 17907007731745830863
16945 1 18338237042277928144
17990270 104 18191303981935466059
20201158 50 18262511614825376579
20645476 183 17540279552510584942
20645477 70 17758106382739835227
20724930 14 18121784090825810818
20871998 184 18200872872712838548
20871998 22 18410578421894943986
23530152 11 16967739048501637117
23552423 10 18334582355758074060
2748010 2 18412535505574598380
2897 32 16608849687130701127
528862 383 17831292070752861385
598444 67 17620206333824937575
66348 1 18267298742534503874
8199 65 17833830855954967891

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.96
2.71
0.78
0.96
0.1
0.05
2.27
-0.46
-0.68
0.13
-0.06
-0.02
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.885

>  <PUBCHEM_SHAPE_VOLUME>
132.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
