70019148
  -OEChem-05032421303D

 39 39  0     0  0  0  0  0  0999 V2000
    0.3688    1.8044   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -1.2021   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -1.7266    0.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    0.1158   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375    2.7184    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    0.5259   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887   -0.5845    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -0.9895   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -0.5541   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    0.3081   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.0695   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -1.8517   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    3.8542   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    3.2249    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -1.6613    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    0.3792   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.3528   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -1.1277    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.8110    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    2.2282    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.0154    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.1446   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -3.0825   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.7198   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    4.3760   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    4.5800    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    3.4755   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    3.7126    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    3.9362    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.3904    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -2.3374    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -1.2256    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.2768    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.1512   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    0.8699    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483   -0.1452   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.5046   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -1.9808    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -1.5611    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  3  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70019148

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 -0.15
17 -0.18
18 -0.14
19 0.71
2 -0.36
22 0.15
23 0.15
24 0.15
3 -0.65
37 0.15
38 0.15
39 0.5
4 -0.57
5 0.28
6 0.08
7 0.28
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 19 anion
3 5 13 14 hydrophobe
3 7 15 16 hydrophobe
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
042C684C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.3975

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18050563246590182331
12507557 5 18341901809760915219
12507560 18 17822294565671987123
12553582 1 18412254056578986934
12788726 201 18337400353121589722
13140716 1 18196659712149951379
13257819 101 13542190420416288467
13862211 1 18410569591548315223
13899415 154 18340783627324545892
14466204 15 18339930307965699561
14787075 74 18113622317413230610
14790565 3 18411991264309385996
14955137 171 18340784718120210263
15042514 8 18122342385477573928
17980427 23 17275101790729230013
18785283 64 17974289025518125992
20510252 161 18268989800297822482
20600515 1 17846224383540269650
20642791 105 18118392956806459092
20642791 35 18270403935856103796
20671657 1 18052822734595729189
20681677 274 18046920543857798771
21029758 11 18411972576974584007
21029758 27 18408889554918127453
21041028 32 18411422821345760261
21304253 13 18202002127121482528
2297311 6 18342185427921129406
23366157 5 17901945566977962620
23402539 116 18201429272936488415
23557571 272 18200603480149044886
23558518 356 17974577888070583882
23845131 108 17262727581490679576
25147074 1 17700134589210125503
3286 77 18188779478143749095
352729 6 17693646027116985494
5104073 3 18124896792056245427
68521 5 18338801117517939052
69474 34 18271801336991743361
7364860 26 17981884447557904228
81228 2 18124338028693045396

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.35
3.55
0.95
1.8
4.78
0.21
-6.11
2.78
0.2
0.56
-0.27
-0.01
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.112

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$