12201
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.8570    0.1533   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    0.1845    0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    1.0487    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.5535   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.0940   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.8741   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -2.2237   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.9832    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.8413   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376    0.7760    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.7104    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    0.9073   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.1650   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -1.1358    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -0.4741   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.2598   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -3.1937   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.1763   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -2.1590   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -2.8033    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.3738    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -1.6076    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.9630   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    0.6043    1.4806 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  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  3  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12201

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
61
79
29
72
64
66
75
81
74
12
82
83
58
56
67
60
34
25
14
47
59
30
90
7
16
37
38
87
43
27
35
40
45
93
91
71
15
17
65
73
26
63
84
42
70
53
54
24
89
2
13
5
19
20
21
69
11
41
86
77
31
32
85
50
18
8
51
78
92
28
57
49
55
62
80
36
76
4
3
44
9
10
46
6
48
23
33
52
88
39
68

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.14
11 0.71
12 0.71
2 -0.43
23 0.15
24 0.15
3 -0.57
4 -0.57
5 0.28
6 0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002FA90000003D

>  <PUBCHEM_MMFF94_ENERGY>
34.6214

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18411987940025414518
12162725 195 8790878558264371038
12202030 40 18411132515604695336
12932764 1 17346873472694046196
14251705 54 18271252599201707822
14251710 61 18411990151865260079
14252887 29 18191030203919867371
14350558 41 18410301327800686574
14390081 3 9583519815233372973
15239191 94 18341900683640856287
17834074 16 18412267228874444471
18522851 268 18113902636900963444
19107657 162 18335982077347490115
20281407 28 18410577331374105921
20281475 54 18337398239839378985
20645477 70 17846769694078974045
20871998 22 18263365940113697785
22169311 21 18340194241752589109
23557571 272 18114728400072255988
449060 23 18113338634917878939

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
6.79
2.05
1
1.55
1.13
0.09
3.92
0.27
0.12
-0.14
-0.04
-0.22
1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
424.232

>  <PUBCHEM_SHAPE_VOLUME>
137.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
