53735
  -OEChem-10091909223D

 38 39  0     0  0  0  0  0  0999 V2000
    1.3487   -3.0632   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.6441   -1.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    2.5150   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    2.1181   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.9888    0.3014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.2306    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.6194    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.3234    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.9110    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.1846   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    0.5457    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -1.8518   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.3379   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    0.2745   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    0.6355    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -0.0576   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.6948    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.5000   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.9733    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.8026    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.8529    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -1.0346    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -2.8630    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -3.7751    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.1683   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    0.8085    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -1.1285   -2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    0.4112   -3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.3964   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -0.2403    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    1.0326    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.4607    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    0.5688   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    0.2533   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.5436    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    1.0914   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    1.3922    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    2.7235   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53735

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.14
11 -0.14
12 0.78
13 0.57
14 -0.15
15 -0.15
16 0.14
17 0.14
18 -0.15
19 0.34
2 -0.57
20 0.28
25 0.15
26 0.15
3 -0.57
33 0.15
4 -0.56
5 -0.36
6 -0.18
7 0.3
8 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 7 9 12 rings
6 8 10 11 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000D1E700000004

> <PUBCHEM_MMFF94_ENERGY>
85.3288

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18340499858624666552
11315181 36 17773320244024982352
11578080 2 17533217453491855397
12326174 3 18337389344497995747
12592029 89 18334284388180585648
12788726 201 17474934906726244042
14817 1 14924760355890713230
15309172 13 18261673791397180440
16945 1 18129399214160553121
1813 80 17698162850986311430
18915476 22 18188474779809007095
19765921 60 18272082842122804897
20361792 2 17979349768566682847
21524375 3 18340485689638235764
21731516 1 17905614298193920195
22802520 49 16011308647407888691
23419403 2 17621372056874712446
23557571 272 16515973566697283269
23559900 14 16154267179289877610
3286 77 17897163520964095971
3797600 57 18058164106555105167
404807 14 15333257367726840726
4340502 62 18337967769962390115
474 4 18341619234681882344
5845 1 8257247623748422910
77492 1 17917705769408932153
81228 2 17108176335917822072
81539 233 18334572447299988932

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
5.7
2.73
1.97
0.96
1.71
0.09
-3.92
0.04
3.45
-0.36
-1.18
0.4
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.075

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$