7738
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7654   -0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.0659   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.2672    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    0.9437    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.4723   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -0.2554    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.2736   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.9496    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.0246   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.9054    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.4210   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -0.7749   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.7750    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.9250    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -2.4082   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.5908    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    1.5906   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.8412   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    1.0215   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7738

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
15 0.15
16 0.15
2 -0.68
20 0.4
3 -0.14
4 -0.15
5 -0.15
6 0.08
7 0.42
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001E3A00000004

>  <PUBCHEM_MMFF94_ENERGY>
33.7198

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260831488053947893
11062470 55 18411418418698079845
13380535 76 18410572898562077250
14325111 11 18410575093258314241
16945 1 18410573998036417990
193761 8 17617940231785909252
20871998 184 18056486277048289839
21040471 1 18410856598347437635
23235685 24 18410851070676879524
23402655 69 18268977714803554357
23552423 10 18191871128045808478
2748010 2 18051412065197797244
29004967 10 18187091628482967755
369184 2 16226037933799330536
528886 8 18411414024962217539
53812653 166 18342171184981238288

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.76
1.46
0.6
0.43
0.26
0
-1.7
0
-0.06
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.844

>  <PUBCHEM_SHAPE_VOLUME>
113.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
