89262
  -OEChem-05102418563D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.9744   -1.8127    0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    0.5736    0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.5736   -0.3797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1131    0.8733   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -1.5357    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.9447   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.7696    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.6788    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.3122    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -1.2200   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.9154   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.2270    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.2174    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -2.5763    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.4791    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    2.9399   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    1.9702   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.7380    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    2.4527    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.2633   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.1122    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -1.3968   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -1.8636    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.3025   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.7631   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -1.9610   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.2652    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89262

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.06
12 -0.14
13 0.49
2 -0.57
27 0.15
3 0.2
4 -0.28
6 0.14
7 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 10 12 13 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00015CAE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.4258

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18408604764221363760
12423570 1 14672642730515225351
12491281 212 17774725238430458769
12524768 44 18197783197762531655
13024252 1 12107776376782319557
13214271 11 18338510945511723268
13380535 21 18339092479778084886
13380535 76 18338793416694051787
15076042 46 18339650043441928249
15775835 57 17989485225290525304
16945 1 18335710416054468069
193761 8 14662730933822788810
20511035 2 18270400469162809692
20525323 117 18340475733919582018
20871998 184 18272654588200806015
21501502 16 18339641114199417770
23388829 49 17981040031333757911
23402539 116 18341604937247177615
23559900 14 18052829044815966582
241688 4 17697296766197858634
2748010 2 18339083657572413214
369184 2 17458614606099475288
5084963 1 18127402350541094249
528886 8 18409441509818503130

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.92
1.98
1.01
1.71
0.1
-0.43
0.69
1
-0.53
0.11
-0.24
-0.34
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.549

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$