5284503
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.7374   -1.0508    0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    0.8543    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -0.3407   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.0231    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    0.4873   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.2781   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -0.2512    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.8678    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.8913    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.0031   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.3895   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.0087    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    1.5232   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    0.2588   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.8799   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.8472    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    0.7830    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -0.6300    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -1.3788   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284503

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
32
11
31
15
16
12
34
21
20
18
33
24
22
10
8
27
9
23
19
3
26
30
25
28
5
6
29
4
2
13
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.15
13 0.15
19 0.4
2 0.14
3 0.14
4 -0.29
5 -0.29
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0050A29700000007

>  <PUBCHEM_MMFF94_ENERGY>
-0.2364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10519990352836956187
12897270 3 15791726408252762543
12932741 1 17604136125534948861
12932764 1 18202278130172395885
14325111 11 18335138708768062837
14390081 3 10809343334328663959
21293036 1 15574722408233334022
29004967 10 18411134761946548224
3248919 1 18040708195105744741
5460574 1 17632297895271523637

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.08
0.9
0.78
0.83
0.05
-0.01
1.03
0.36
-0.43
0.04
0.25
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
242.553

>  <PUBCHEM_SHAPE_VOLUME>
90.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
