7565
  -OEChem-10171907443D

 23 24  0     0  0  0  0  0  0999 V2000
    4.9352   -1.2188    0.0917 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    1.4024    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.8015    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.5931   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.3021    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    1.3212   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.4640   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    0.8211    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.9069    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.7164   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -0.3978    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -1.2930   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.0080    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.0650   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -0.7028    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.1881   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -0.6512   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.6428    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.7712    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.1255   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -2.1128   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.1696    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.7097   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7565

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.17
20 0.15
21 0.15
22 0.15
23 0.15
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
6 3 5 6 9 10 11 rings
6 4 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001D8D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.1541

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 16988560182648774490
11046707 91 18342735208655280346
11543360 7 13912618155715087954
11578080 2 18267840887598570825
11806522 49 18333730213420284768
12236239 1 18411141333257028121
12346177 29 17275094047061444765
124424 183 15985099687077501011
12500047 106 17632013035955542385
12932764 1 18411416232755151877
13288520 33 18342177726770291822
13581323 91 17775566446329677085
13760787 5 18260271862389350581
14144814 61 18272371996717233957
14350574 20 17458073667906375594
14576447 43 18259700103964797090
15375358 24 14979958047197042258
15375462 189 18410575080436690288
15653759 3 16271929324170358467
16945 1 17748821938607506384
17804303 29 17775568654174962811
1813 80 18189066325923782262
18186145 218 16950281818935491736
18915474 69 18337390547168219918
19049666 15 15409515202755414985
19422 9 18411706512340550597
200 152 18113897156390772489
20279233 1 15626224615141581189
20281475 54 18342454889056459983
20361792 2 18336536201027047701
20645464 45 15697998544091152839
20645477 70 18113892779877406047
21713013 43 17313099808689389755
221490 88 17823993418331767690
22169311 14 16702015383265329283
22485316 2 18342454854665072912
2255824 54 18263368151921992460
22646028 28 18411134740487626878
232386 152 18130785689347908004
23402539 116 18115023009738770474
23402655 69 18040433261264109804
23463225 33 18341896281399370999
23559900 14 16630263428328637356
296302 2 11672061939002592690
42 15 17989489610552419670
465052 167 18268439112914465879
474 4 17976821213872076884
77492 1 18411425033111297981
83771 10 18409728452330818364

> <PUBCHEM_SHAPE_MULTIPOLES>
288.19
8.44
1.43
1.03
2.87
0.03
-0.02
-3.49
0.27
0.19
-0.17
-0.23
-0.08
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.71

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$