262405
  -OEChem-05052411133D

 24 25  0     0  0  0  0  0  0999 V2000
    1.6818   -1.2834   -2.4370 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -2.4605    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    1.6158   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    1.3551   -0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -0.5423    0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    1.4673   -0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.4841    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -0.4548    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -1.0886    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -1.2741    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    0.9516   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -0.4608   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.1569    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.7995   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    0.1558   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    0.7736    1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    0.7730    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -2.1382    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    0.1658    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -1.0442    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    2.4474   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.1663   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    1.2543    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    1.2533    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.62
12 0.11
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 14 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004010500000001

> <PUBCHEM_MMFF94_ENERGY>
49.6826

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846781797370790160
107287 299 17775289365436897694
11132069 177 18334573546727317969
11471102 20 17132397211726428992
11543360 7 16773499032729501677
11640471 11 16806187543266358222
12119455 92 17774994709432330826
12236239 1 17095524006925488768
13214271 11 18341324604167265116
13538477 17 17748827423080198914
13764800 53 18335425655543671497
15219456 202 18131072636455916438
15375358 24 18343300362053525165
15669948 3 18187641444305383995
15775835 57 17603307046428019868
16945 1 18334011696527981169
18175812 5 18201719587176972238
18186145 218 18268715996043285149
200 152 16128656327530831778
20279233 1 18202283606334722010
20510252 161 18340769243727472545
20645476 183 16950862357054452731
20645477 70 17274827917633812518
22802520 49 18057058929580343230
232386 152 17968379047365359082
23402539 116 18410004460188681766
23557571 272 18340219577606594679
23559900 14 18410016507746202358
2748010 2 18341909484055349639
3060560 45 17132109139706514124
3472631 163 18187649123664867493
474 4 14475806767890339554
495365 180 17346021291094727706
5939293 188 18336261349069911556
633830 44 18056476145863906301
7364860 26 18193269694241802682
77492 1 17022901289485716850
8272917 22 16199605592573630807
88987 49 18260556635869568895

> <PUBCHEM_SHAPE_MULTIPOLES>
328.22
7.09
1.76
1.47
2.14
0.67
-0.03
-2.14
-0.76
-0.2
-0.34
-0.21
0.49
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.024

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$