5282650
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4814   -0.4796    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.1417   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.7748    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    0.1436   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    0.0184    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.3035    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.5144   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.9271   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.4535   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    1.8274    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    0.7625    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    0.7166   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.1966   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.0245    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -1.6676   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.9634   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.4059    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.5442    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    1.9614   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    2.3724   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -1.1130    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282650

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.15
2 -0.57
21 0.5
3 0.14
5 -0.29
7 -0.12
8 0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509B5A0000000B

>  <PUBCHEM_MMFF94_ENERGY>
12.3085

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17096094704841845049
12932764 1 17749109993685013537
14128692 85 18341059570193611733
14390081 3 7853571297118655631
20653091 64 18335423503670415840
230 275 10737285783219368550
23552423 10 18335142033304839043
23552449 11 18334570273999246192
29004967 10 18130503059135777440
3248919 1 18272651259928224985

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.61
1.49
0.88
2.44
0.42
-0.03
-1.76
0.13
-0.28
0.24
-0.37
-0.11
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.594

>  <PUBCHEM_SHAPE_VOLUME>
109.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
