41270
 OpenBabel05082101303D

 42 42  0  0  0  0  0  0  0  0999 V2000
    2.5875   -1.5556   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.5613    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.1683    1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.1572   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.4750   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.4780    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -1.9454   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    1.9484    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.3541    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.3566   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -2.2679   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    2.2669    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -2.7971   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    2.7958    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.7420    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    1.7392   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.6570    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.6592   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.2176   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.3470   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    0.2203    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    0.3501    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -2.5721   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697   -2.1695    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.5749    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    2.1732   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -3.3911    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -1.7500    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011    3.3943   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    1.7541   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -1.2363   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -2.8669   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    1.2346    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    2.8646    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -3.1241   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.6720    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    3.1245    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    3.6693   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.1488    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -0.5129    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    1.1474   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.5163   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  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
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 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>
41270

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
13 0.06
14 0.06
15 0.66
16 0.66
17 0.28
18 0.28
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>
0000A13600000011

>  <PUBCHEM_MMFF94_ENERGY>
16.4963

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410579530223275270
10616163 171 18410579482905022205
10730089 88 17842585979795849606
10967382 1 18267304222938868009
12038231 1 16898493412628608815
13122387 1 17978792303170057679
14081887 123 18200015271023743216
1420 336 17617940674267728649
14251705 54 18337961073675813081
14251711 518 18262232205917690147
14251745 187 18267298909980135152
14765038 42 17984448435538738681
19930381 70 16249405068282668403
20905425 154 18339930419202235087
21249577 28 18409449201951949217
21634736 98 18193280912638123652
21673915 165 18411417336561636512
3014063 31 18267580389758098047
44154327 71 18124034525240413265
6438718 38 18060701701797517583
7064713 232 18127402358925489409
7832392 63 18053097612597995510

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
6.05
4
0.95
0.11
0
0
-0.01
0
0.96
0
-0.08
0
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
666.201

>  <PUBCHEM_SHAPE_VOLUME>
209.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
