84556
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.7217   -1.3165   -0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -1.8546    0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    0.8211    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.4572   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.3272    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -1.0400   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -0.6988   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.5186    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -1.3753    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.5625   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.7587    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.1792   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    1.1782    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    0.3838   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.3933    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.8641   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.9192    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    2.7860   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    2.7832    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    2.5645    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.3696    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    1.0703   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -1.2846    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    2.1680   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.9394   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    0.8479    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    2.2664    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84556

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
27
25
35
36
16
12
33
10
21
31
22
4
41
37
39
9
3
14
40
29
19
23
13
2
7
18
5
6
32
24
38
17
30
34
8
20
26
11
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.14
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
4 0.06
6 0.66
7 0.08
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00014A4C0000001B

>  <PUBCHEM_MMFF94_ENERGY>
42.9008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336261254142209436
10857977 72 17531257131944435623
11031198 65 17203611454053926559
11132069 177 18114461261695918085
11137873 295 9150907099528872524
11769659 78 12396597259877834169
122479 349 18412828005532008161
12251169 10 18333732385961612522
12346645 44 18340486785049834664
12382932 28 18334860545095287825
12696612 119 18186804711856702180
12932764 1 18115027402847074055
13380535 21 18409171025853201750
13897977 13 18267590289125121265
14350558 41 10737284645385194832
15219456 202 18408041788408454510
15775835 57 18271525389848906560
16945 1 18041287654992501991
17804303 29 17825954719184301938
20528008 55 18334011675206086519
20645476 183 15626214711168802997
20715346 28 17676763163284656839
21501502 16 18341040882838619919
21501925 9 17895488019877934307
21524375 3 18198334246904933486
23388829 49 17976821205318448759
27216 239 18123464144735464600
2748010 2 17896877655982033717
369184 2 18261391105445186823
7364860 26 18339927004956760494

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.58
1.99
0.9
1.04
0.14
-0.09
3.86
1.92
1.26
0.22
-0.22
0
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.612

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
