5142209
  -OEChem-04262406423D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.4642    0.4779   -2.3732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    0.6599    0.5799 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -2.6330   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.3494    0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    1.5057   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -0.5652   -0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.4504    0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -0.6875    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.4069   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.7866    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    0.8498   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.4076    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -0.8617    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.1922   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.9101    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.5139   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.7040    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    0.0030   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.1872    1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    0.1662    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -2.4932   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.7926   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.2800   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.9296    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    3.3084   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    3.3208   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.2257    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.6436   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -0.9759    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -0.0601    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  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
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5142209

> <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 -0.15
17 -0.15
18 0.11
19 -0.15
2 -0.19
20 0.19
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>
004E76C100000001

> <PUBCHEM_MMFF94_ENERGY>
52.1255

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411418423356842662
11543360 7 15338842022763820432
11796584 16 16805600314306359794
12236239 1 17632579340542159379
12403259 415 17894348865606966853
12654215 9 18333726923317041574
13134695 92 18411135797291973596
13140716 1 18266740371374741298
13583140 156 17967810565737115331
13675066 3 18040439931326955002
13760787 5 18342455932744003950
14790565 3 18049172360756855484
15196674 1 18411704326350097906
15219456 202 18187086177974374667
15375358 24 18114175341422592791
15653759 3 17312823801015629803
16945 1 18411986875216267130
17349148 13 17561363993469304087
17357779 13 18335699386589073316
1813 80 17699586748677643958
18186145 218 18261106379099007811
19049666 15 17822569387580819027
19862831 5 17131835391075041473
200 152 17988921158751076043
20645477 56 17967254213211721195
20645477 70 18411983546463911374
21033648 29 17894620466301292541
21267235 1 18341344292524521562
21639500 275 18341609360303785057
21728266 224 15769764741720005111
221357 26 18265317453126227197
22289505 5 18263632992189458292
231179 274 18113328726096024096
23175994 123 18262810566055448687
23402539 116 16128367160679118181
23402655 69 18343861134374099061
23493267 7 16950557762205341201
23557571 272 16950570947712820175
23559900 14 17023464123454376834
25 1 18409448119678284442
2748010 2 18050294966227622298
2838139 119 18269271258696908097
335352 9 18411422795823792190
350125 39 17978800334548223082
4072396 5 18263906822804818466
474 4 18341051925162342040
5104073 3 18410575132113805738
602551 16 16298679394102174483
633830 44 17987257675131543484
7471813 234 17704064092879582048
77492 1 17561084692004579315
8272917 22 18343027652968208007
9971528 1 18131069321110240696
9981440 41 17195143269132203168

> <PUBCHEM_SHAPE_MULTIPOLES>
382.69
9.75
2.08
1.34
1.98
0.64
0.35
1.26
1.79
-2.71
0
2.51
0.06
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.454

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$