446727
  -OEChem-05211311203D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.4419    3.8825   -0.4649 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.2621    1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.5467   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    3.0523    0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -3.4101    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.4910   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -1.0803    0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -2.4339    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.2122   -0.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5510   -0.9057    0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1971   -0.7139   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    1.0763    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0802    2.3196   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.0318    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -2.3802    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.0195    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -1.3601    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.1732    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.3312   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.7930   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -1.7595    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.2228   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.6700   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.3559    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0875   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    2.9606   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -1.1263   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.9872    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -3.3606   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.8414    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    1.0979    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.4750   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446727

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
31
20
9
35
11
26
22
32
19
15
29
30
33
14
34
24
27
16
18
23
2
13
25
12
5
4
28
3
8
7
10
21
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.58
12 0.28
13 0.28
14 -0.04
15 0.69
16 0.01
17 0.62
18 -0.15
19 -0.04
2 -0.56
27 0.4
28 0.15
29 0.37
3 -0.68
30 0.4
31 0.15
32 0.15
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0006D10700000001

> <PUBCHEM_MMFF94_ENERGY>
48.4123

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335697265312961885
10608611 8 18269274723938125528
10967382 1 17906169551423203945
12173636 292 18409726266308594125
12403259 226 18340769350616039562
12403260 363 18409438206930811998
13140716 1 18047186642118217210
13464514 151 18124318194465416390
16945 1 18338510958059476394
17134986 127 18192995911429777541
17802600 8 18339642342697142948
18186145 218 18201446856474198898
18219364 16 18266753393515596897
20233049 118 18335703780810186644
20510252 161 18341333387502142153
21524375 3 18260547775541895667
22182937 141 18341337678417551145
23114952 82 17914641555193529036
2334 1 18410857611959868986
23402539 116 18269267027140934359
23419403 2 15883731668533113550
23558518 356 18261113006006672833
23559900 14 18199187472281239594
25 1 18192993708021883773
2748010 2 18412263934565573401
3084891 72 18197215837368275030
350125 39 18410300224215981801
5283173 99 18410304614432214020
59554788 170 18267311013461550069
7364860 26 17905889175989984039
7832392 63 18266456507963846445
81228 2 17979071918289338219
9925002 15 14818105967318228212

> <PUBCHEM_SHAPE_MULTIPOLES>
357.64
6.62
4.18
0.82
0.61
0.53
0.04
3.95
1.17
2.98
-0.17
-0.35
0.25
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.881

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$