5927555
  -OEChem-04262417003D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.8660    0.6461    0.6772 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -1.9683    0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.3123    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.3527   -0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    0.8880   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.6360    0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.8132    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.7582   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.8940    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    0.5472   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -0.1058    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -3.1419   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -0.5096    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    1.8275   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -0.2789    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612    2.0582   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    0.3188   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    1.0049   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.9841    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7032    0.5995   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    1.1379   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -3.7324    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -3.6361   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.1535   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -1.5300    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    2.6544   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -1.0979    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    3.0578   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -0.4729   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262    1.1847   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998    2.0859    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    2.9264    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    1.8182    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7395    0.7430   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099   -0.4385   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100    1.2595   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5927555

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
9
5
7
2
11
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.12
11 0.5
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.44
18 -0.15
19 0.37
2 -0.57
20 0.37
21 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.06
3 -0.55
30 0.15
4 -0.57
5 -0.79
6 -0.58
7 -0.05
8 0.05
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
3 4 6 11 cation
3 5 6 17 cation
5 1 4 7 8 11 rings
6 10 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
005A728300000001

> <PUBCHEM_MMFF94_ENERGY>
51.6781

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18337956795788126954
11089746 13 18341890805237077036
12107183 9 18336540513738916914
12236239 1 18334293184416194930
12293681 160 17918277532550791243
12516196 113 8574425422329113525
12788726 201 17703232810549116489
12838862 33 18337656590950194504
13167372 99 18337955584454875512
13257819 101 17749656404041307591
13533116 47 17846217696883221542
13785724 45 17688304595488361434
14350574 20 11887953254761197067
14528608 73 18343861117553101097
14767858 380 18202272611930516685
14790565 3 18342181025205429345
15048467 5 18407759235484811725
15183329 4 18412544301420064392
15188451 53 14274035363602773873
15196674 1 18337675325401743706
18335252 114 18409158887927710813
19427546 20 18195528318579114815
19784866 140 11383835944012863821
19784866 240 11743842486285829707
200 152 10015587194313108210
20157964 124 18409449154755015646
20281389 69 17967530160275657469
20554085 129 17703493447041144314
20715895 44 18412546513771184048
21236236 1 18339643451437580399
21637258 2 11455890226367385581
22224240 67 14706928466612825521
23402539 116 18201997750401588502
23402655 69 18343863324749481983
23559900 14 18059015103280929376
25147074 1 18338497703790836115
2767999 5 18408881841294332085
2838139 119 18334289851658957269
293599 30 18411139138692146721
29717793 49 17917999352209706332
300161 21 18342737460009395328
335352 9 18410577267524837118
3472631 163 18411422851536852996
34934 24 18333447655468477906
351380 3 9079115540086736353
3759504 43 18334858354941996539
4214541 1 18339927133963703466
4325135 7 18411416237930834255
4340502 62 17022626351312081363
5104073 3 18041836337528699266
57724786 102 16806175504884809388
59682541 52 17417544509992229236
59755656 215 18340776949188594686
59755656 520 18408316696670846543
633830 44 17749951193479958186
7970288 3 9079114436533810073
8863177 126 11239127084420732997

> <PUBCHEM_SHAPE_MULTIPOLES>
389.65
16.46
2.38
0.81
7.36
1.19
-0.08
-11.76
-2.9
0.05
-0.22
0.72
-0.1
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.66

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$