83553
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.9783    0.8996    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.9045   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.5656    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.4167    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.3382    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    1.8369   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.0290   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -0.0800   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.1496   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    3.1936    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -1.9987    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.4477    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.0878    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.9791   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    1.5379   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.0568   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.4264   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.1295   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.0022   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    3.9437   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    3.1465    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    3.5207    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -2.3299    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -2.8810    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.5353    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -0.6013    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83553

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
12 -0.01
18 0.15
19 0.15
2 -0.56
26 0.15
3 -0.28
4 0.74
5 -0.04
6 0.28
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 3 5 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000146610000000C

>  <PUBCHEM_MMFF94_ENERGY>
19.4946

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17113537017812673373
100427 49 18267868478494132873
12138202 97 17986668156473220236
12423570 1 14536543810928835459
12716758 59 18055352440241765770
13380536 127 18408884010363242146
13538477 17 18187929421809605689
15501101 241 17202484570520581770
15906896 17 18043827389556246457
16945 1 18338800005068499229
19021347 4 17906734691963134961
20361792 2 18270396234441451215
20711985 344 18341326700158745883
21040471 1 17980198582700034272
21524375 3 17621310243636764349
21930827 45 18057321682594247960
22112679 90 18125189201233297949
228727 97 18114760329159119764
23402539 116 18341324595757023150
23557571 272 18201441350848618040
2748010 2 18269821176954051765
305870 269 17114093370522469080
7364860 26 17693098878474814047
81228 2 18341051826647275441

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.42
2.44
1.01
1.28
2.64
-0.04
-2.3
-0.06
-2.65
0.24
0.29
-0.15
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
458.404

>  <PUBCHEM_SHAPE_VOLUME>
137.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
