70594638
  -OEChem-05052420223D

 37 37  0     0  0  0  0  0  0999 V2000
    0.8722    2.6142    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.9782   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.5620   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -0.2534    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.2503    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.5735    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -0.5455   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.3205    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.0081    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -0.1980   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -0.0347   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.6987   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.5338   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.1289    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -0.8693   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.2065    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.7056   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.0022   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -1.6235   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.8004    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.8144    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    0.8059    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.8445    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    0.0310   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -1.6064   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.2025    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -2.2680    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.6936    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1846   -0.4179   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495    0.8653   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097   -0.7793    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.6669   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    0.5157    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.2580   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -0.0794    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -0.9669   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    3.5325    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  3  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70594638

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
11 0.03
12 0.71
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 0.14
6 -0.28
8 -0.01
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 12 anion
5 3 4 5 6 7 hydrophobe
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0435304E00000003

> <PUBCHEM_MMFF94_ENERGY>
39.5411

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 11599709688702044799
11578080 2 17315647445713111708
13583140 156 15051447137751698507
13760787 19 15936412264375467371
14115302 16 17530971314750741306
14911166 2 18260831514129758811
15048467 5 16008750225198852822
15848700 24 18412829079442565684
15848702 151 17988646285302519245
16752209 62 18113903710901191432
16945 1 17968111815006468002
18186145 218 18262236728992779131
18222031 100 18202569475294935732
187816 3 18186806872014268170
19141452 34 17917708032999401735
200 152 16845575292315457394
20233049 118 17749383780327405505
20261772 1 11527943448139097285
20645477 70 18342174531277570431
20871999 31 18334869281138006252
21029758 11 18411703205089561120
21285901 2 18339366266457569751
21637258 2 16916780743430456207
22079108 93 15482376621967474650
22713019 99 18410294722373282267
23402539 116 18341049635876129790
23402655 69 14779555607863851478
23557571 272 18271810073440487488
23559900 14 17417522639581141570
2748010 2 17972893732355990602
276578 36 10015588268477009924
2871803 45 18411140195159487358
3009799 131 18335416876504008537
3060560 45 18411410726860389935
3286 77 17203614744531612290
347723 3 17313100847749202402
4047638 21 13551191086793714802
4072396 5 17967799540350065530
427121 178 9151176449897341804
4340502 62 16056871447016353798
465052 167 13470404500318867735
6442390 28 8214139655305144568
7495541 125 17023477455317044401
76465 3 18058455296800781854
81228 2 18193861278926555976
9971528 1 18130787875729153633

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.89
1.66
1.28
14.56
0.99
0.18
-2.98
3.68
-0.33
-0.21
-0.61
-0.31
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.055

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$