53454776
  -OEChem-04192408473D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.6235   -0.8869   -1.0453 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.0278    2.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.4670   -1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.8795   -1.5526 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8005    3.8892   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.9504   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.9598    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.1415    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.7991    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -1.0694    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -3.0792   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -3.4111   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -0.4960    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -4.0043   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.4157   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -0.8666    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.5806    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.5632   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    0.3028   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.2809    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.4956    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719    1.9977    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    2.8447   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.7187    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -3.1408   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -3.8683   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -4.9973   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.4567   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.8032    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    0.2284    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    2.3721    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429    1.5121    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    2.6345    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    2.6009    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  3  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53454776

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.24
10 -0.11
11 -0.3
12 -0.15
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 0.62
18 -0.18
19 0.77
2 -0.57
20 -0.15
21 -0.15
22 0.3
23 0.98
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.9
5 -0.9
6 0.33
7 -0.42
8 -0.2
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 4 5 23 anion
5 1 7 13 17 19 rings
5 6 8 11 12 14 rings
6 9 15 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032FA7B800000002

> <PUBCHEM_MMFF94_ENERGY>
64.8227

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16891185538564740020
11370993 70 18340476867632699161
11640471 11 18342455992836557766
11725454 13 17168963644177682095
12403259 327 17022905639918219321
12403260 363 18266447879274510287
12633257 1 17821998822629179280
12788726 201 17766556133371853327
13134695 92 18041834009482545650
13583140 156 17603860130815481483
13899415 180 17832419796063743527
13965767 371 18267000822528593520
15210252 30 17608963917978793268
15420108 30 18271227336546860034
1601671 61 18334299764822946612
192875 21 18410846659756399584
19930381 70 18408323307015762029
20567600 299 18339353063844801749
20642791 105 18051391148834316058
20715895 44 18336812114411552085
20739085 24 18337392622132964714
21860390 5 18268430144130793215
22149856 69 18130242510400796427
22749437 52 18340768242493287432
22907989 373 17762901369558152103
23419403 2 15072798493954412155
23558518 356 18337670939951023658
3060560 45 18412543185182170454
3493558 16 16811778744810100871
350125 39 18121514693524041722
352729 6 18270403930875392874
474 4 18411135810108537547
5048184 11 18120661485211911076
513202 73 17540225685606616690
57527585 21 15334921301669917808
6328613 192 18337953515298795888
7164475 11 17763741392648257670
84936 182 18060412482804978826
9981440 41 18271234010583238330

> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
7.78
4.49
1.38
6.24
1.35
0.16
-5.45
0.51
-3.34
-1.67
0.73
-0.56
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.664

> <PUBCHEM_SHAPE_VOLUME>
245.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$