70506498
  -OEChem-05102422563D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.4227   -0.7689    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.0198   -1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    0.4172   -0.1878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3148   -0.8495   -0.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0706    0.1469   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.9870   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.5465    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -0.4831   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.8162   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.7698    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.5689   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.0172    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -0.3479    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.7078    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.7411   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -1.2658    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -1.6387   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -2.3948   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.8075   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.3921    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    1.5343   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.2919    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.0905   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.7267    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741   -0.5395    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    3.4754    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    2.9127   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -0.5257    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70506498

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
12
19
15
27
21
33
20
18
6
22
25
5
31
23
29
24
16
9
7
4
28
10
17
30
11
2
3
14
13
26
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.3
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 0.28
4 0.06
5 -0.14
7 -0.29
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0433D80200000001

> <PUBCHEM_MMFF94_ENERGY>
32.7442

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411138069192542521
11132069 177 17775565334049146473
11680986 33 17622171170031428255
12932764 1 18337949107606737102
13538477 17 18409443730464580470
13764800 53 17631458847540603361
14144814 61 18409169883344226832
14614273 12 18196657298272790549
14993402 34 18272366520771244303
15076042 46 18338516339626806130
15375462 175 18202014208800779662
15375462 189 18262804097882238859
15490181 8 17692814787620790809
16752209 62 18341885243359774469
16945 1 18272087205809531998
18186145 218 15140949660585422382
18619055 16 18335413607991581479
200 152 18187359935031945970
20510252 161 18131352964534129528
20871998 184 18271527494187663845
228727 97 18263661682819109844
23402539 116 18130496479140411252
23557571 272 17775006782807329544
23559900 14 18202278131047790296
23598291 2 17898570869998704858
23598294 1 18341619165825275344
25610 137 18187655746509413376
2748010 2 17912373034581582383
3312278 4 18187648032779791859
353137 74 18334016103043302400
465052 167 18194133039030588939
53812653 8 18411424998677505236
77492 1 18260551095630535360
8030462 33 18260556610574291220
81228 2 18201446852195315897
90525 40 18339923706078752006

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.91
1.94
1.08
1.23
0.94
0
-0.99
0.07
-1.16
0.01
0.05
-0.16
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.708

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$