22817954
  -OEChem-05052417043D

 39 41  0     1  0  0  0  0  0999 V2000
    3.0725   -0.9548   -0.6079 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    2.4550    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.6015   -2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -2.4938   -0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    0.5825   -0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    1.8553    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631   -0.6227    0.1804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7499   -1.3748    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    0.4701   -1.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5625    1.8508   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2776    1.7837    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.3397    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -2.9011    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.9042    2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -1.3636   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    0.0575    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.4013    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -0.9174    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    1.7703   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.5484   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638    0.7954   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    0.4253   -2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    2.6469   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.4210    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -1.2436    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -3.3763    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.1921    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -3.3490   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -1.3605    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.1815    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.1912    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    2.7167    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    1.7167   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -1.0641   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.1889    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.9654    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    2.8172   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -1.3065   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.0830   -0.7499 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  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22817954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.45
10 0.26
11 0.58
12 0.14
15 0.66
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.65
32 0.36
33 0.36
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.59
6 -0.93
7 0.36
8 0.23
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 15 anion
3 8 13 14 hydrophobe
6 16 17 18 19 20 21 rings
7 1 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
015C2CA200000001

> <PUBCHEM_MMFF94_ENERGY>
85.9504

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335990821536660837
10948715 1 18263648523018014428
10980938 120 18333734615207888200
11370993 70 18114463460787563571
11578080 2 16517358891018149518
116883 192 17548137731854349791
12633257 1 18116429242013427673
13134695 92 18117550734777350837
13140716 1 18267596723091639065
13464514 151 18188787040858373345
13538477 17 18270392914136377663
14178342 30 16298396802671324179
14181834 199 18041282062966187834
14223421 5 18260840336082405139
14787075 74 17394183452603843203
14993402 34 18271251521259374742
15375462 6 18335986454040438351
15775835 57 18339085985608425733
16945 1 17896337860239574074
17492 89 18335139761526525147
18186145 218 18058469688692416861
18981168 100 18195221494815705573
192875 21 18268695131345368749
20559304 39 18410290281266224555
20691752 17 16515406240087843249
20905425 154 18337676312912393237
21501502 16 18409169870765487969
21524375 3 18268720578398674741
22393880 68 18412267216205535109
22854114 111 18334581247888438273
22892500 29 17895194372388803047
23227448 37 17911521218002704012
23419403 2 17025121096309436746
23558518 356 17617935176651983140
23559900 14 18267582399302119859
2748010 2 18267043763131778056
298252 57 17987247788248313782
3060560 45 18201723942273973229
34934 24 18271525411445289676
4340502 62 17895195570943304131
474 4 17749678500846341108
5895379 119 17626390021907070217
7364860 26 18408605825099514602
81228 2 17043737283692229779

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
6.23
2.62
1.38
5.14
0.05
0.01
-1.63
-0.25
-1.47
0.16
-0.61
0.29
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.641

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$