11492496
  -OEChem-03252312343D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.1717   -2.7299   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -2.5163   -0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.0572   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -1.4229    0.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5618   -1.6228   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0108   -1.1022    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.0927    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.5033   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    0.2379   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.1728   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    1.3890    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.0786   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.5998   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    1.9912   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.0895    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.4503    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    3.1600    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.8904    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.5009   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -1.1059    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -1.8852   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.6201    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.0243    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.3894    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    0.4234   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    0.1843   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.7523    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    2.4918   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.8815   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.1087    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    3.4696    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    4.0246    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    2.9047    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -1.5158   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.3928    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -1.5376    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11492496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
15
20
18
16
6
1
12
19
5
13
17
14
11
3
7
8
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
10 -0.09
11 -0.29
12 -0.04
13 0.32
14 -0.28
15 -0.18
16 -0.01
17 0.14
18 0.18
19 0.1
2 -0.57
27 0.15
3 -0.28
30 0.15
4 -0.04
5 0.05
6 0.09
7 0.09
8 0.66
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 3 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00AF5C9000000004

> <PUBCHEM_MMFF94_ENERGY>
25.807

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18338530719277650364
10759866 29 17968947503978635092
10863032 1 18264203776157848313
10967382 1 18339079422676630517
11132069 177 18336817632959152632
11680986 33 18266465316867898022
12011746 2 18337106753046014470
12382932 28 18267869560762256609
13132413 78 17762622085052146780
13140716 1 18338517559455482218
13544592 271 18337949116502555331
14178342 30 17908416957554456632
1420 336 18050290271432696427
14251745 187 18268142059341708426
15076042 46 18411418414524594332
15196674 1 18409164441625989581
15442244 35 18409443661977049818
15881359 60 18119778461389025973
16945 1 18411708659681780318
19930374 2 17970333824463095892
20510252 161 18343582949395454936
21501502 16 18337675192025681422
2334 1 18050288364456661094
23402539 116 18342162389310384647
23419403 2 15448237760687323301
23463225 33 18334856172897532940
23559900 14 18412254056732130160
238 59 16600100272082345693
2748010 2 18194689386858815644
8809292 202 18261112958841069368

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
4.85
3.21
1.02
1.88
0.56
0.25
-0.02
0.46
-0.71
0.22
-0.24
-0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.477

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$