1286771
  -OEChem-05042415003D

 38 40  0     0  0  0  0  0  0999 V2000
    2.2999   -3.4898   -0.0713 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -0.5392    1.3483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    1.4050    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -0.3066   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -1.1509    0.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -1.6096   -0.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.5687    0.5096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -2.7560   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -0.7035    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -1.7042   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.4536    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    0.5178    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.4467   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -2.3905    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    0.4035    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    1.7638    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -2.7026   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.4194    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.1846   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    2.7598   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    1.2284   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.9935   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    2.0155   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    3.9933   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -1.2134    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    0.1669    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    1.5161    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.1699    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -2.4864   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -3.6127   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -2.8545   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    1.2184   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    2.4686   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.2570   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    2.6067   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.6454   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    4.6758   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    4.3420    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1286771

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
17
16
20
8
12
21
9
15
23
18
11
14
6
4
10
13
1
3
19
22
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.06
10 0.29
11 0.4
12 0.71
13 0.69
14 0.24
15 -0.14
16 0.44
17 0.3
18 0.18
19 -0.15
2 -0.18
20 -0.29
21 -0.15
22 -0.15
23 -0.15
24 -0.3
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 0.05
6 -0.42
7 -0.42
8 -0.57
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 8 14 cation
5 5 8 9 10 14 rings
6 15 18 19 21 22 23 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0013A27300000002

> <PUBCHEM_MMFF94_ENERGY>
50.0018

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409443695920057114
10369192 42 13914322524004395350
10498660 4 18339637970620999773
10670039 82 18337121119933562084
10756046 5 18271813354405436470
10871710 139 18336275646947163021
11582403 64 15908768287469362920
11640471 11 18115316703602175748
12173636 292 18339078314838903340
12236239 1 18261667168799898058
12422481 6 17976797828291621954
12788726 201 18196379327783171484
13140716 1 18055631974315466771
13583140 156 17631995499867881984
14251751 93 18410575071783815908
14294032 229 18343023251486832585
14739800 52 18052808433078132544
16752209 62 18270119149010890226
17818456 19 18339353055639417720
192875 21 18262227945299556788
19591789 44 17908422807574343619
20775438 99 16042217469263401734
22149856 69 17984143666004911713
23366157 5 18189620440718739594
23419403 2 15966475884348759362
23557571 272 17561092427050697472
23558518 356 18335701585945164339
23559900 14 17846785079616984096
23598291 2 18114454630820021696
350125 39 18197784289333032235
469060 322 18122647177895233843
474 4 18187082858170708130
7164475 11 18340484573036286342
9862522 239 18188762825827847685
9981440 41 18336547217729205034

> <PUBCHEM_SHAPE_MULTIPOLES>
470.06
8.58
4.17
1.27
2.14
0.18
0.05
-3.53
0.57
-1.85
1.24
0.71
-0.3
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.953

> <PUBCHEM_SHAPE_VOLUME>
270.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$