70149669
  -OEChem-04242411073D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.5092   -1.8360   -0.2569 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -0.3894    0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -0.3516   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.6165   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.5241   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.5646    0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.3562    0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7716   -0.2880    0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2408   -1.4821   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    0.4309   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.4073    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.1598   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -0.7359    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -0.4861    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.1809   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -2.3710   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.2339    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    0.1473   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -0.5718   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.3497   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    1.0795    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70149669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
25
31
26
5
15
21
4
20
19
18
17
22
30
9
7
8
14
3
16
12
10
24
11
23
28
2
27
6
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.66
11 0.66
12 0.28
17 0.36
18 0.5
2 -0.43
3 -0.65
4 -0.57
5 -0.57
6 -0.9
7 0.33
8 0.56
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 3 4 10 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
042E662500000001

> <PUBCHEM_MMFF94_ENERGY>
18.6595

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408325492605073569
11062470 55 12468355752039632659
11132069 177 18342450486815208331
12897270 3 18411981343092557545
12932764 1 16415183539023336249
13380535 76 18413389843089296030
13690532 89 18341614763995473426
14252887 29 11386365898625026984
14325111 11 18411700988933512689
14993402 34 18409732880315493692
15775835 57 18341614853588049260
16945 1 18409175402140033234
170605 34 18334012791533833514
18175812 5 18186805802714987575
18186145 218 18200039442888363141
19973954 147 18266460888851509325
20201158 50 18412829066489163555
20645477 70 18199183989110443575
21028194 46 18412545409737443400
21293036 1 18131350816865540019
21501502 16 18195807358635824889
21524375 3 18411698794295155018
22485316 2 10231754474716139137
23235685 24 18343860021972333411
23402539 116 18411125944389089807
23402655 69 18272365335370820061
23552423 10 18125725582550629331
23557571 272 17167860829920177895
449060 62 18408045121472063169
57812782 119 18187083940375430786
58051976 378 18343298145977027127
69090 78 18343297093530866726

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
6.15
1.57
0.71
1.96
0.29
0.02
-1.48
-0.55
-0.33
-0.29
0.03
0.04
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.771

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$