3341362
  -OEChem-04192402003D

 44 46  0     0  0  0  0  0  0999 V2000
    8.8564    0.9571    0.0852 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -0.3364   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -2.2707    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802   -0.4240    2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    1.2440   -0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    0.0924   -0.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.1131   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.8231   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.1568   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    0.2896   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.6344   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -1.7089   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -1.3531   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.0543    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -1.3105   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.7126    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.6699   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.8017    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    1.5822   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -0.9691   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -0.6033    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275    1.7808   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    0.6880    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    0.8138   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    0.9383    2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    1.4073   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324    2.6533   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    2.0860   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -2.7714    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -1.0864    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.5426   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.8338    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.4638   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -0.9480   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -1.4645    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    2.7932   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    1.5467   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.5062   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.5860    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    1.2624    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    1.0167    3.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1217    0.7821   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    3.0270    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763    3.3178   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  3  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3341362

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
13
4
9
15
6
5
10
11
2
8
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.11
24 0.42
25 0.28
26 -0.29
27 -0.3
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 6 7 8 9 11 rings
6 10 18 19 21 22 23 rings
6 13 14 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0032FC3200000001

> <PUBCHEM_MMFF94_ENERGY>
99.8089

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17132119030551778555
11089746 13 17560802151859901952
11315181 36 17560803272450863522
12236239 1 18131350830025177415
13540713 5 15839596813303809159
13947920 75 16917066655524841793
15064981 113 16629965417279418565
15142383 8 18260547819066510076
15183329 4 18059858372432023462
16087824 20 18336825303623765197
17093844 174 17822290210522167225
19489759 90 15841558495590105886
20511986 3 18059845186270709342
21033648 29 18187916335477044368
21150785 3 14045742642834490024
21298829 104 18341614781191374741
21792934 111 18340192026514776976
22122407 14 18335428980176048993
23559900 14 15912754107019503427
2838139 119 18413102849939375437
335352 9 18409444830318866142
34797466 226 15051459379036180906
3633792 109 17916870110280529519
397830 11 16081941506468061020
4073 2 17895196640221836466
4340502 62 16009020706045671330
504579 68 17275103933706985716
5385378 56 17386280995883282234
6009941 240 17603589625375018745
6328613 192 18343301478655604649
9953998 17 15574432137158352317
999808 66 9655570830014743957

> <PUBCHEM_SHAPE_MULTIPOLES>
528.15
22.85
2.04
1.29
15.59
0.45
0.66
14.13
-1.07
-1.3
-0.16
-2.78
0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.983

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$