20653
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -1.3300    1.1886    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797    1.7422   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -1.2755   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -0.5094   -0.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1342   -1.4448    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -0.1128    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.2224    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.9164   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.7178   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -0.8000   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -2.2777   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -0.4271   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -2.0068    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.0526    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -0.3625    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.4622    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.7078    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -2.2437    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -1.2867    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.7029    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    0.2332   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    0.8643   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    2.1096    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20653

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
30
31
22
7
34
12
28
14
36
32
6
26
35
33
13
20
15
23
24
17
3
29
21
19
18
25
16
11
4
5
9
10
1
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
23 0.5
4 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
1 9 hydrophobe
3 1 2 8 anion
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000050AD0000001E

>  <PUBCHEM_MMFF94_ENERGY>
16.1629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.542

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17180872591545146711
16714656 1 18199186368121047830
18185500 45 18121486106115815270
21040471 1 18056189172764190336
21922407 69 17530961345994347954
24536 1 17914882145970438146
29004967 10 17968932123231119571
5084963 1 17838032837203474867
528862 383 17394441841772375193

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.61
1.77
1.01
0.78
0.2
0.03
-0.11
0.43
-0.21
-0.12
-0.06
0.04
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.18

>  <PUBCHEM_SHAPE_VOLUME>
108.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
