9882981
  -OEChem-10012102303D

 36 38  0     1  0  0  0  0  0999 V2000
    0.6134   -0.6835   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    2.8219    0.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    1.9409    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -2.7658   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -1.0139    2.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269    0.0716   -2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958   -0.7948    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    1.6478    0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1437    0.5231   -0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7859    1.9612    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.7037    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.1705   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.5265   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.7566    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -1.6919   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.2833   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.2642    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -0.4061    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.6304   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -0.5877    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.0402   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -0.4757    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    1.3649    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.8389   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    2.5904    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    2.5463   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -2.6487   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.6228   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.3643    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    3.0554   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331   -0.3583    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    1.7818    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -2.5391   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -1.0287    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.3860   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099   -1.0756    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9882981

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.08
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 11 13 rings
6 11 13 14 15 18 19 rings
6 12 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
99

> <PUBCHEM_CONFORMER_ID>
0096CD6500000001

> <PUBCHEM_MMFF94_ENERGY>
62.9015

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17275103950628411258
11471102 20 18412539938255251852
11552529 35 17843407529503783171
11595378 159 16558758892338043931
11796584 16 17095797733771038418
12107183 9 17555190055237968419
12236239 1 17418097645908467945
12553582 1 18271814514362688742
12596602 18 16773789342089943402
12623949 98 17539163896291368779
12633257 1 16128661829389245883
13134695 92 18343018925753184201
13140716 1 17982726678361492176
13533116 47 18202563990337122163
13544653 18 18410015416254705908
13760787 5 18273493476838978676
14252887 29 18409169930773626576
14386348 63 18186240653717198811
14573314 32 17967246486053742647
15196674 1 18341049627508059560
15375358 24 18187076273795516816
15375462 189 17917993888705487104
15788980 27 18202561756974980293
15961568 22 16298955384928206564
17349148 13 17418092148234382351
17357779 13 18335693927675298453
17844677 252 18411423890528775588
17870717 6 17240770553764615379
1813 80 18130522854740557692
18222031 100 17846492617480953734
193927 3 18338526218679600774
200 152 18273492364748358405
20645477 70 18410006633183911014
21033648 29 18261379079510592061
21033650 10 15792294757338998988
21065201 7 16950561077724869554
21267235 1 18342745087850376550
23175994 123 18333455348182283173
23557571 272 17458057183642786141
23559900 14 17676203538047560822
239999 70 18040154037593813850
26918003 58 18187080650636184474
2871803 45 18334292025001709242
312423 11 18270131110737337764
314194 84 18273209811423990566
345986 75 17774439378682399618
34797466 226 17168154459005652190
46194498 28 17676769898062616957
474 4 17414979533927545240
5104073 3 18270676442803424944
5283173 99 18042113276572201725
573450 72 16486975089865189571
602551 16 16660926685322284362
77492 1 17346604114167892873
9709674 26 18335700516318452612

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.36
2.08
1.28
1.8
0.41
-0.13
-4.43
0.32
-2.93
-0.18
2.37
-0.23
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.183

> <PUBCHEM_SHAPE_VOLUME>
219.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$