15435
 OpenBabel05082101303D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.5165   -1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.7832   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.6071   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.0776   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    1.2163   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -1.4282   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -0.1037    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    0.6118    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    1.1006    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    2.2366   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -2.5089   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    1.0851    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -1.3770    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    1.7008   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    1.7024    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    0.7465    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15435

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 -0.15
11 -0.15
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
4 0.14
5 0.05
6 -0.15
7 -0.15
8 -0.15
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00003C4B00000002

>  <PUBCHEM_MMFF94_ENERGY>
20.3535

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.405

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131070415720389214
10608611 8 18409163324797738741
11471102 20 18410569561351116604
11769659 78 18410287008332443675
12032990 46 18410581694660172846
12932764 1 17385997339268373611
13296908 3 18410014333970471891
13380535 76 18336826502314616714
14144814 61 18412545405358138625
14325111 11 18410856581199152001
15442244 35 18051976922122083305
16945 1 18410856564272405956
17844478 74 17967818236579996909
18186145 218 18113898234517312543
193761 8 17546165199409394662
20201158 50 18409166584556369770
20645477 70 18340201899864258303
20871998 22 18054228726890580006
21501925 9 18338505421788323826
23402655 69 18269260293476135725
23463225 33 18409729543062555524
23552423 10 18333452040582406206
2748010 2 18410294752147695103
3248919 1 17386010610643510697
3312278 4 18412830187544063281
528886 8 18411695482748464040
7364860 26 18272369733580867750
8809292 202 18260272931926183515

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.86
1.52
0.6
2.66
0.01
0
-0.07
0
-0.2
0
-0.03
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.89

>  <PUBCHEM_SHAPE_VOLUME>
129.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
