18777429
  -OEChem-05092406393D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.9377    1.0189    0.2001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.8899   -2.1633 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -2.6029    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    1.4145    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    1.5097   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.5492    0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.4792   -0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.6397    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.3762    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.8347    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.8647   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -1.3436    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.7793    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.1919    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    2.9323   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -0.5757   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.4471    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -0.0399   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.0889    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.2926    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -2.4283    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.9169   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.2805    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -0.8161    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    3.3765    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    3.3068   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    3.2361   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -0.5999    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.1125   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    0.3428    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18777429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.69
12 -0.18
13 0.03
14 0.3
15 0.3
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.11
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.42
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
011E855500000001

> <PUBCHEM_MMFF94_ENERGY>
51.7951

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905044751287387586
11471102 20 18408885144155408952
11640471 11 17917438669545368953
12236239 1 17989486312455308339
13140716 1 18264204888928931266
13583140 156 18339651147997304587
14790565 3 17974581491828344076
15196674 1 18409450318627693530
15219456 202 18040435516079586115
15342168 16 18116439317722049525
15653759 3 16950280732340264955
16945 1 18408882958180715530
1813 80 17913502233472422470
18186145 218 18113892775661514362
18785283 64 17823993418041935565
19049666 15 17532079502033100531
19784866 34 18338233890125042488
19862831 5 17346600802589741793
200 152 18201434761804036891
20645476 183 17989201586304607527
20645477 70 18411136909504296150
21033648 29 17458051661000548221
21267235 1 18339086982214989602
23175994 123 18188496769862370079
23402539 116 15626213590572468529
23402655 69 18343300383570611613
23557571 272 16298669382602193287
23559900 14 18335421270366270514
25 1 18335135427244250162
2748010 2 18122055412963706558
2838139 119 18267296548671918389
335352 9 18409450267631625950
34934 24 18272367607102583824
4409770 3 15175339816418813079
474 4 18339079401259991768
5104073 3 18335699485304665410
77492 1 17918273147436894275
8272917 22 18340772537824872543
84936 182 17842552117878328120
9971528 1 18273494555524525346
9981440 41 17193454423429892864

> <PUBCHEM_SHAPE_MULTIPOLES>
382.69
9.89
2.12
1.1
5.43
0.83
0.23
1.98
-0.64
-2.53
0.03
1.19
-0.25
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.952

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$