39912
  -OEChem-10201902133D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.5796   -0.9495   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.8965   -0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -0.4763   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.7324    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6822    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.5889   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.5390   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3137   -1.8044    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.3283   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.2592   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.0595    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.2122   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.0125    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.2624    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.8934   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.5011   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.6621   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.8033    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.0287   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.6321   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.7995    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.0322    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.6023   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -0.3158    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.1571   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    1.7446   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -0.3875    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    1.6660   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.4759    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.7355    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    2.2815    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    1.3310    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -1.8734   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
3
7
10
12
4
2
5
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00009BE800000001

> <PUBCHEM_MMFF94_ENERGY>
32.4274

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17346598564658690169
106641 1 14692277504205891014
11046707 91 18410009935686408588
11206711 2 16660914504742525733
11769659 78 18342452651404846366
12119455 92 9223226326369649152
124424 183 17132111316933244665
12500047 106 18201154352269560761
12644460 14 15912474852909663282
12670546 177 17095528451942704166
13288520 33 18343303664746134830
13760787 19 18202006520930645428
13760787 5 16732981994685718728
14289901 80 17987511674991283488
14350558 41 18343588459912030318
14576447 43 18334007328588906834
14911166 2 16950281827583396516
14993402 34 17749104512889947529
16945 1 16805318911621237025
17834072 33 18342179998871483348
17834074 16 18341893004434522846
18186145 218 15791738520203228492
19026448 4 18060131050894076232
19026448 5 18272094906665165032
19141452 34 18410295770276496799
19422 9 18411984675771115845
200 152 18343019991257839008
20281475 54 18337670815643871874
20645477 70 17968652851778269287
20871999 31 17968086504532045303
21256008 61 18259983799170171580
22485316 2 18410291376751799748
23402539 116 17458340815325678980
23402655 69 17968374542150511068
23559900 14 18200583812776709360
26918003 58 17703507710320967962
2748010 2 16662350621658123248
2871803 45 18187641388882350046
3286 77 18272366511975763008
449060 23 18186800257827877484
633830 44 16950569848095651556
7364860 26 18192995035325417084
76465 3 18187917323525328890
83771 10 18335419045779004196

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.71
1.56
1.02
3.47
0.49
-0.11
2.91
0.63
-0.4
0.2
-0.22
-0.2
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.783

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$