40816
  -OEChem-10091909283D

 39 41  0     0  0  0  0  0  0999 V2000
    1.4560   -0.0806   -2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.7973   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -0.9499   -2.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.1137   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.2511   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.9368   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.2071    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.1341    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.6669   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    2.4232   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -2.2745   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    2.3408    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.6698    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    3.5649   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -2.8133    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    3.5241    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -2.0190    1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.3185   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -1.4005    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.0280    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -0.1082    2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    2.4591   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.8910   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    2.3258    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.0692    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.6684   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    4.4973   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -3.8597    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    4.4259    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -2.4607    2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.3204   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.6638   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.0605    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -1.8434    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.6568    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329    0.4027    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -0.4986    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -0.7603    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    0.8859    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40816

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
2 -0.43
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 0.63
5 -0.14
6 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 21 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings
6 5 7 10 12 14 16 rings
6 6 8 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00009F7000000001

> <PUBCHEM_MMFF94_ENERGY>
53.4557

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18340496684696699433
10764073 3 15910532874667236238
11421498 54 17389704957160512085
11578080 2 17458899340825047764
11640471 11 17628060519424162725
11725454 13 12966834788735995587
12716301 132 17624424069024204660
12778500 126 16664630812076366249
13135754 10 17541671508209117595
13140716 1 17048167976724686408
13275264 69 18120632661569830130
13533116 47 17896336860451737507
13583140 156 18263371442436608035
13965767 371 17988933301082967585
14790565 3 17904727276016257536
14817 1 10742121581434486758
15848702 68 18411707586652424801
16945 1 17835195242863965278
17093844 170 16899933811933180161
17921350 177 16969215345237061081
21330990 113 17059235660816988388
21524375 3 17551791851486130173
23419403 2 17531788234773749968
2748010 2 17119098605819894040
35225 105 17471552349086169619
427121 178 17326352411116997283
539174 4 17840277219735370649
576247 118 18262786376915864162
5845 1 8063205472412897902
6786 2 17105976152899936513
7097593 13 18411425020648714451
81228 2 17617337759796722340
8509985 295 18190196589881550233
8988823 20 18192150615486896027

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
4.8
3.75
2.5
6.84
3.35
0.53
-3.86
-3.83
-1.9
-0.75
0.57
-0.49
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.74

> <PUBCHEM_SHAPE_VOLUME>
227.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$