107561
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.5736   -2.1120   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.2599    0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1181    0.2443   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.4231   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.4405    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -1.0525   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.0898    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5775    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.9084    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -1.0550   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.0928    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.3652    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.0937   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3472   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    2.3914   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    2.1684   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    1.7850    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    2.3858   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.5187   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.8637    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -1.8395   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -0.6944    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -1.0859    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -2.0182   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.5534    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -0.9185    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    0.6608   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107561

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
2 0.06
24 0.15
5 0.14
6 0.49
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 8 9 hydrophobe
6 2 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0001A42900000004

>  <PUBCHEM_MMFF94_ENERGY>
18.3492

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408044022118541521
12032990 46 18409175398056114459
12897270 3 18410293588343543597
13380535 76 18410573976910124435
14325111 11 18410856576935904689
14993402 34 18336829787595203293
15775835 57 18341335581982490824
16945 1 18340208483721659391
193761 8 17762056545254070429
20201158 50 18336827494330567323
20645476 183 17751095788762333534
20871998 184 17984711278983930423
21028194 46 18334296448311602492
21040471 1 18339361984564890558
21501502 16 18193841427218130105
23235685 24 18410007762744316549
23402655 69 18267849603141678109
23463225 33 18335419036967438986
23552423 10 18260830436034841198
2748010 2 18266463281053237335
369184 2 18409727382673030048
5084963 1 18201436943773971824
528886 8 18411133679609346009
53812653 166 18199465639669025944
7364860 26 18342457041562873936

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.79
1.81
0.65
0.93
0.17
0.01
-0.57
0.35
-0.58
-0.09
-0.04
-0.02
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.976

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
