637516
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.3215    1.2126   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.0296    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2926    0.0097    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -1.1903   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    1.2084    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -1.2074    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    1.1901   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.2257   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -0.0269   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.0688    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.0555   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.3157   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -2.1165    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    2.1709    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -2.1640    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.1232   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.1728   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.0413   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.2222   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637516

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.42
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009BA4C00000003

>  <PUBCHEM_MMFF94_ENERGY>
22.9523

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339082704284910716
12932764 1 17385721357291135953
14325111 11 18411136913835939697
16714656 1 18410573976830554899
16945 1 18264766567239697171
19973954 147 18410857655014861524
21040471 1 18338792291407404017
23552423 10 18334012791644681114
2748010 2 18410572902919945431
29004967 10 18340207517327670194
369184 2 18412823586057957955
5084963 1 18271240517326068649

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.58
1.55
0.64
0.94
0.01
0.01
-0.16
-0.32
-0.03
-0.06
0.03
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.564

>  <PUBCHEM_SHAPE_VOLUME>
104.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
