38762
 OpenBabel05082101303D

 53 52  0  0  0  0  0  0  0  0999 V2000
    5.2538    0.9500   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.0473   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.5918    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    0.8746    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.7196    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    1.0611    1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -2.1867    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.4250    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -2.3126    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.6927    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.6607   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    0.0506   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -1.7735   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138    0.3789   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -1.0684   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6877   -0.2901   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335    0.4244   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.1211    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    2.5777    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -1.0675    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -1.1310    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.3513    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    1.4058    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -0.2271    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.1862    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    0.6530    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    2.1375    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.6783    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -2.7123    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    0.8034   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -0.6598    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.8684    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -3.3768    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.3194    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    1.7763    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -2.0935   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.5948   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861   -1.0375   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.3871   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -2.8366   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -1.3885    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    0.0462    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587    1.4639   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -1.4602   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -1.2567   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3271    0.0457   -2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7515   -0.0432   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5876   -1.3791   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.8864    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    2.9159   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    1.7881    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    2.7977    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    3.4730    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
38762

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.06
17 0.66
18 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000976A00000040

>  <PUBCHEM_MMFF94_ENERGY>
5.655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 9007060193128931509
11128504 68 18202006499207882819
11211813 74 18334851694159922493
11408170 132 18339349757664216581
14123256 34 17132106945526968671
14251732 14 17203610363591149811
14251764 30 14764626409154235747
14528608 73 18411142398419376331
14681490 219 18343302548324638033
16079462 125 16153715297746596771
1813 80 12751244683814293410
18335252 114 17894917287359818542
20554085 129 16008743607250472641
21049683 118 17677039239751617810
21196832 93 18265052608690719027
21521239 73 18202002127215869065
22765269 38 17240491307643640835
23016692 55 17132112412598070667
5283384 27 17240490220763577950
9980921 177 14057546909529149777

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
22.44
2.43
1.87
43.35
0.26
0.65
5.65
13.8
-5.41
-0.97
-0.6
0.04
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
690.488

>  <PUBCHEM_SHAPE_VOLUME>
241.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
