16057440
  -OEChem-05052419553D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.5792   -0.9501   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.8964   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.4762   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.7323    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.6821    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.5893   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.5390   -0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3137   -1.8045    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -0.3282   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    1.2594   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.0592    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.2128   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.0125    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    1.2623    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.8936   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.5008   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.6622   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.8029    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882    1.0285   -1.1186 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -2.6320   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -1.7998    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -2.0323    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.6025   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -0.3159    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -1.1569   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    1.7450   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.3880    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    1.6667   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.4762    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.7357    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    2.2816    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076    1.3305    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -1.8742   -0.5089 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  ISO  1  19   2
M  END
> <PUBCHEM_COMPOUND_CID>
16057440

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F5046000000001

> <PUBCHEM_MMFF94_ENERGY>
32.4222

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17346599668496933753
106641 1 14692277504205891014
11046707 91 18410009935686408588
11206711 2 16660914504742525733
11769659 78 18342452651404846366
12119455 92 8862940555187408328
124424 183 17060053722890041977
12500047 106 18201154352274835513
12644460 14 15912474852904388530
12670546 177 17095528451942704166
13288520 33 18343303664746134830
13760787 19 18202006520930645428
13760787 5 16732981994685712232
14178342 30 13254799087706480341
14289901 80 17987511674991283488
14350558 41 18343588459912030318
14576447 43 18334007328588906834
14911166 2 16950280728061219244
14993402 34 17749385987866658185
16945 1 16805318911621237025
17834072 33 18342179998871483348
17834074 16 18341893004434522846
18186145 218 15791738520197953740
19026448 4 18060131050894076232
19026448 5 18272094906665165032
19141452 34 18410295770276496799
19422 9 18411984675771115845
200 152 18343019991257839008
20281475 54 18337670815638584130
20645477 70 17968652856083786087
20871999 31 17968086504537320055
21256008 61 18259983799170171580
22485316 2 18410291376751799748
22854114 59 12319741362177208570
23402539 116 17458340815325678980
23402655 69 17968656017132496476
23559900 14 18200583812776709360
26918003 58 17703507710320967962
2748010 2 16662350621652848504
2871803 45 18187641388882350046
3286 77 18272366511975763008
449060 23 18186800257822602732
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>
603.819

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$