70652253
  -OEChem-04252408003D

 21 21  0     1  0  0  0  0  0999 V2000
    3.7213   -1.7524    0.6626 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.0254   -0.1468 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    1.7944    0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    1.1513   -1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.1446    0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613   -0.1132    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.5102   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.6249    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.8216   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.9883   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    0.6545    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.7921   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.0540   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.0099    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -1.6268   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -2.3490    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    1.1836    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -1.3903   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    1.2296    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -1.3396   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    2.5082   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70652253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
10
12
17
19
5
9
20
7
15
22
2
18
16
13
11
14
8
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.66
11 -0.15
12 -0.15
13 0.19
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.5
3 -0.65
4 -0.57
5 0.2
6 -0.14
7 0.23
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0436115D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.346

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18114474460193631324
12326174 3 17894620444805045354
12932764 1 18342750627746271505
13538477 17 18201997771961132743
13581323 91 17275096194017824978
14115302 16 18272645753511451063
15775835 57 18342180011149704260
16945 1 17060342924692025635
1813 80 18192160287531518790
18186145 218 17458337516674711913
19026448 4 17894348887182068947
20559304 39 18130791131261454010
20645464 45 16226045643075872217
20645476 183 18269842067690752319
20711985 327 18267304240546329898
232386 152 17775277257760754726
23402539 116 16199286721459104921
23552423 10 18272935981631530479
23557571 272 16056600915378560074
2748010 2 17057504119018744571
305870 269 18338234998290064240
3248919 1 17894912979137809617
5084963 1 18339922615156909347
53812654 25 17775558728252347235
7364860 26 18202845457219529818
77492 1 18272091595202811466
8030462 33 18341625827197984921

> <PUBCHEM_SHAPE_MULTIPOLES>
254.46
6.04
1.59
1.15
0.95
0.21
0.13
-1.48
-0.63
-1.75
0.07
-0.03
0.19
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.132

> <PUBCHEM_SHAPE_VOLUME>
153.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$