457869
 OpenBabel05082101313D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.2166    1.7378   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.1762   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    2.5647    1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.6632   -1.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -3.1764   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -2.2872   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -2.7778    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -2.5018   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -1.3700    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.1786   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -1.2037    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.5396    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.2466    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    0.9347    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    1.0139   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    1.8386    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    1.2356   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    2.6238   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -4.2153   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.1650   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -2.5161   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -1.2373   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -3.5092    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.8574    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -3.0560    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -3.1253   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -1.1595    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.6193    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -1.3723   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.4967   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -1.5446   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -1.8477    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.6610    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -1.0864    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.2250    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.7847    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.1632    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    1.1965   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.4881   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.9952   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    2.7392   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    3.6224   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
457869

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
14 0.06
15 0.06
16 0.66
17 0.66
18 0.56
2 -0.43
3 -0.57
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0006FC8D00000054

>  <PUBCHEM_MMFF94_ENERGY>
21.8088

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18265316344565422965
12156800 1 14865485855735767234
12670545 2 18338792425031347543
14081887 123 18056462075350578352
1420 336 18050291667196983782
14251711 518 18266178511942222511
14251745 187 18196111957748528198
14251751 93 18044672914282758614
14817 1 13935929330989657714
23419403 2 16106069318302611352
238 59 15244532860068901574
2748010 2 17037250697801504092
2803657 2 18118673555398389862
3524813 1 16685127670995425163
44154327 71 18411699842583628027
445580 8 18269292277743953235
5282274 181 17764876788257916625
6438718 38 18056769947011472038
7064713 232 18199456684540628481

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
4.69
4.05
1.48
0.54
0.81
0.07
-0.53
-0.65
-0.9
0.06
0.21
-0.01
-1.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
666.318

>  <PUBCHEM_SHAPE_VOLUME>
208.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
