5352836
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.2592   -1.1728    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    1.1403    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    1.2039   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -1.0058   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -0.2515   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.0456    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -1.0020    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.0589   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.1924   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    1.1505   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.0538    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    2.0770   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    1.3344    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -2.0491   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.6165   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.2756   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -0.7483    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.1076    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.8111    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.0075   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -0.2164   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    1.6879   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    1.7541   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    1.2966    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.9626   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352836

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.15
19 0.15
2 0.14
25 0.4
4 0.14
6 -0.29
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0051AD8400000057

>  <PUBCHEM_MMFF94_ENERGY>
11.4957

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412825776464905228
12932764 1 17895760595033457104
14390081 3 18187364307150540636
15310529 11 18202562860739409879
15775835 57 17822576001635198236
17834069 15 9078848384535823535
20651381 17 17385718119160107864
20653085 51 18188505587477610612
20711985 344 14475851671229716544
23211744 25 18409162216606083729
23235687 12 18198624337121751372
23552423 10 18195241122790140651
29004967 10 15554154896469115778
369184 2 11963401755628575005
5084963 1 17313390006564895358
528716 315 18413114973813932733

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.15
1.43
0.94
0.29
0.14
0.08
0.32
-1.14
0
0.02
-0.04
-0.11
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.704

>  <PUBCHEM_SHAPE_VOLUME>
114.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
