81784
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.7935    1.1371   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -1.8001   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.7250    1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.5199    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.7665   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.5648    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.0080   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.7941    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    1.3234   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.0368   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.2992   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -0.2835   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.5422    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    2.5715    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -2.0073   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    2.1368   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    0.9198   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -0.5046    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -0.1511   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.9097   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -0.8875   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.5143   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -3.0727    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.8897    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -3.2784    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81784

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
11
4
22
32
26
18
3
21
10
7
31
16
6
28
24
1
25
23
30
9
13
17
2
12
29
8
33
20
14
15
27
19
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.28
13 0.28
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.36
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00013F7800000016

>  <PUBCHEM_MMFF94_ENERGY>
53.4047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17125616720785710675
12524768 44 17693927901462513441
12716758 59 18337391663912223944
14817 1 12596618306094320282
16945 1 18201444640234092397
18534176 82 18193570080122424244
20201158 50 17846787312435560316
20511035 2 17763716838151076917
20645476 183 17749106742046818766
22802520 49 18199476634679425092
23526113 38 18060426841291936482
23552423 10 18118390762067218435
23559900 14 18201718432537670748
2748010 2 17905590448572490629
369184 2 9439135225260120117
430814 3 16877948260585264512
5084963 1 18273214235393149633
528862 383 18044371617520409931
57177213 63 18115027394488871253
576247 118 17106808526299847506
81228 2 17831576844512609443

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.19
1.99
1.36
0.79
1.27
-0.11
-1.1
2.1
-0.33
-0.61
0.98
0.08
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.365

>  <PUBCHEM_SHAPE_VOLUME>
145.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
