40469923
  -OEChem-05042401563D

 47 48  0     1  0  0  0  0  0999 V2000
   -1.3951    1.8726   -1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.9753    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.6840    0.7987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8611    0.4019   -0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1038    0.8073    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.4701   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.5825   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.9973   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.0426   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.9279    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.7242   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.2146    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -2.0101   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    1.7503    2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.1290    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    0.3189   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.6198    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.8531    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -1.2861    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    2.5925   -1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -3.1570    1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.1485    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.3228   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    1.6471   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    1.0127    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.2507    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -0.2606   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -0.9696   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -1.5781   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -2.3620   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.8819   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.0682    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    1.3362    3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.6977    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    4.0180    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.2666   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.8703   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -2.5215    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -1.9225   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -1.8460    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -0.4245    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    3.4757   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.9576   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.0098   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -3.6363    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -3.8741    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.9242    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40469923

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.28
11 0.08
12 0.08
13 0.14
14 0.14
15 -0.3
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 -0.36
20 0.28
21 0.28
28 0.15
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
4 0.28
6 0.14
7 -0.29
8 -0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 9 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
026985A300000001

> <PUBCHEM_MMFF94_ENERGY>
66.445

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17325191945587396547
11582403 64 16685333588549060721
12236239 1 16153421770564003006
12403259 226 18408881867048279059
12507560 14 17632307760627111359
12633257 1 18121201328298750688
12716301 132 18044067160168657561
13134695 92 17346876749632696217
13294875 104 17905850765944436089
13911987 19 17843983648475319940
14022347 108 17604713403784041211
14251757 17 18269270175499245764
14817 1 13918301445108499352
15375462 175 17894344488629227099
15848702 151 18060142063490890431
16752209 62 17241309361843684879
16945 1 18058743540128427331
19049666 15 18340197497253403508
20510252 161 18333732416174330157
20600515 1 17607793204277694709
20691752 17 17971176256918734043
20905425 154 18189612739921375679
21041028 32 17489317342860522417
23175994 123 18130516262107974940
23419403 2 18201428186246478072
23526113 38 18342163437039525644
23557571 272 18333735723694910724
23559900 14 18192999437450072173
238 59 17982976155124875197
2748010 2 18044093690513876127
2803657 2 17186996493470690722
298252 57 17169281329706991844
31174 14 18130787927231688437
3286 77 18131357448732953447
3524813 1 18410852191700254079
495365 180 17557983119715093305
57527295 17 17984692329551018318
5845 1 10852822499489164673
77492 1 16153425030354425604
81228 2 17684644716331641915
9981440 41 15653565290933401372

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
5.95
3.18
2.09
1.89
0.69
-0.24
-2.37
1.81
-0.25
-0.77
-0.42
0.63
2.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.486

> <PUBCHEM_SHAPE_VOLUME>
239.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$