103719
 OpenBabel05082101313D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -2.7214    0.6841    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -1.5123    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4246    0.4768    1.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1385   -0.5776   -0.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0621    0.5348    0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4330   -1.0298    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.4654   -0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2487   -0.9767   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -0.7769   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    1.4674    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.7100   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    0.5348   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -2.5806   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.1428    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.1970   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    0.2580    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.3856    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -1.2961    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    1.2316   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.9795   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -1.6155   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -1.2774   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.2880    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    2.5383    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    1.0981   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    1.0645   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.9786   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -0.5162   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  6  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103719

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
7
11
2
8
10
14
9
1
13
3
15
12
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 -0.29
11 -0.29
12 0.28
24 0.15
25 0.15
5 0.14
7 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 4 5 9 10 11 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
000195270000000B

>  <PUBCHEM_MMFF94_ENERGY>
87.2113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.277

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 8286193959640424457
11031198 65 18335151885759408182
11769659 78 12175631645926884212
12138202 97 18260835946172212655
12251169 10 11674877792523650973
12423570 1 16617033833254669426
12491281 212 18342750602055602073
12897270 3 18131350834071886997
13024252 1 16516531173553119866
13571099 52 18338505460807065248
14943859 89 17748828531445550688
15557651 10 17458054971739558804
15775835 57 18113894961657346004
15906896 17 15336909008350269371
16945 1 18342743974678263282
18186145 218 18411141307545240173
20281407 28 11959732672373316853
20653085 51 18336271231393280060
20820808 20 18413384328477329969
21028194 46 18113902658338889141
21930827 45 17676493903168633658
23402539 116 18261379070767449636
23402655 69 18201433645582395781
23559900 14 17988926708882901224
25 1 18335426724795420460
2748010 2 17984428696237641648
276578 36 16588302752564918993
29004967 10 10735870656014661302
369184 2 18263371433229228426
5084963 1 17967820409527331125
528886 8 18343297076303245350
81228 2 17171253011701079563

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.43
1.4
1.08
1.6
0.15
0.22
-1.54
-1.63
-0.27
0.02
0.22
0.13
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.146

>  <PUBCHEM_SHAPE_VOLUME>
139.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
