72281
  -OEChem-02282313063D

 36 38  0     1  0  0  0  0  0999 V2000
    0.5141   -0.7165   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    2.9075   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    1.6876   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -0.1582    0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.0387   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.0583   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    0.4523    0.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3568    1.7161   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.2884    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    0.5529   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.8292   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -0.6497   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.1990   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.2282    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.5452   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -1.8637   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.0489   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -0.6721   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -1.8737   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.0782    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   -0.0115    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -1.4911    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.5071    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    2.6029    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.7019   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.2332   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    0.2969    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -2.8023   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.6887    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.0325    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    1.4608    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    0.0217   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -2.8800   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -2.0426   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264   -1.4419    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694   -2.0104    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
9
5
4
15
8
6
2
13
3
10
14
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.42
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.08
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.42
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
63

> <PUBCHEM_CONFORMER_ID>
00011A5900000001

> <PUBCHEM_MMFF94_ENERGY>
73.6392

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385446505481024283
10411042 1 18194121816423105338
11471102 20 18409169926478730480
11796584 16 16443342027874578162
12107183 9 17910968937132824129
12236239 1 17846221063984302073
12616971 3 17917710214889961797
12788726 201 17203341000464289091
13009979 54 17702673133724608786
13134695 92 18410293601487324228
13140716 1 18123469642847536848
13167823 11 18131071515358682387
13533116 47 18272370888399394179
13544653 18 18335989662196281748
13782708 43 17749390369229705499
13862211 1 18337392635181923138
13955234 65 18341610485865240312
14386348 63 17749112201113574505
15196674 1 18338237067952727936
15788980 27 18201716224112116893
15848702 151 18411421683047116253
15961568 22 16082220773320022900
17349148 13 17989488511072518439
17357779 13 18114455678328331812
17844677 252 18410017602572595909
1813 80 18200044927904478988
18186145 218 17530966852137296001
18222031 100 18341897338383513714
200 152 18343864416156517425
20028762 73 18272932678849938878
20645477 70 18334294266753059306
21033648 29 17894900850287790189
21033650 10 15864917500031889260
21065198 48 18130797732631560513
21065201 7 16443064997571703433
21267235 1 18341900654240723566
21641784 216 17969524636225772676
221357 26 18260261928641996813
22224240 67 18270956964624800488
22393880 68 17894902997781968067
22646028 1 17988923357816432195
23175994 123 18040723549883113301
23557571 272 17167857582534908229
23559900 14 16950575401388008491
2871803 45 18113902611463546650
314194 84 18272927224129968887
33824 294 18408885148888206786
345986 75 17987513719843856288
34797466 226 16732997426255352198
4073 2 18114188591977164635
42630746 31 18412828018981353920
46194498 28 17676489500969697381
465052 167 18343306950517948934
474 4 18198061580748437344
5104073 3 18272370819590383593
5281201 14 17894914018351350493
573450 72 17132114624115824881
602551 16 15195275464961939188
7970288 3 18194682570894618002

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.63
2.19
1.09
9.05
0.19
-0.11
5.12
-0.45
-3.78
-0.08
1.64
-0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.917

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$