2479
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.6052   -1.0166    2.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.1664   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.4882   -0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.1563    0.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.7310   -1.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.0047    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    1.4929    0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3099   -0.2254    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.7186    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.7845    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -0.3202   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    2.3441   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -1.6944    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    3.1562    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.1332   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    1.7798    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.2813   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.1459    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.4981   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    1.1469    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    2.2219   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    3.4055   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    2.2016   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -2.1219   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.2986    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.8240    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    3.2323    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860    3.5032    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    3.8356   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -1.5617    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -0.8227   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2479

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
8
7
3
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
11 0.57
15 0.69
2 -0.57
3 -0.57
30 0.37
31 0.37
4 -0.49
5 -0.49
6 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 10 11 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000009AF00000002

>  <PUBCHEM_MMFF94_ENERGY>
48.8218

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 9104013057611195179
11129358 1 17473321622077279293
12423570 1 15832007296083329629
13024252 1 17606706641870788590
14713566 1 17757836623863559182
14817 1 13557309839238236408
15219459 28 17250058389986769411
16945 1 18264767666798732721
19837323 101 17263011247037107016
23402539 116 17622715427875759981
23419403 2 18043226093833970316
2748010 2 18261385715324345465
5084963 1 16400255207369976473
528862 383 18056476394349198815
535629 181 18052518994540074788
68250623 7 18342185504723969353

>  <PUBCHEM_SHAPE_MULTIPOLES>
281.12
2.9
2.64
1.63
0.29
0.69
-0.06
-1.1
0.56
-1.84
-0.38
0.5
0.27
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
577.759

>  <PUBCHEM_SHAPE_VOLUME>
160

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
