324093
  -OEChem-10201904563D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.3155    0.1592   -2.7815 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327    0.0889   -1.3549 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.0260    2.3039 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -2.6000    0.0397 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.0684    0.1519 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -2.2558    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.0801    1.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.1111    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.1308    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    0.1191   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -1.0547    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.3595    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.0912   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.0672    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.0115    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    1.4029    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    0.2174    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.0682    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    2.2852    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.2533    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -2.1417    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
324093

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.06
10 0.06
11 0.08
12 -0.15
13 0.06
14 -0.09
15 0.11
16 0.11
17 -0.15
18 0.27
19 0.15
2 -0.06
20 0.15
21 0.45
3 -0.06
4 -0.11
5 -0.11
6 -0.53
7 0.03
8 -0.2
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 donor
1 7 cation
1 7 donor
5 7 8 10 13 14 rings
6 9 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0004F1FD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.7584

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17677328299440059895
11471102 20 18409442570823085676
11582403 64 16308167092886848644
11796584 16 16516245107473103130
12236239 1 17704067395598162317
12390115 104 17763199324884215512
12553582 1 18197220244126663758
13296908 3 17458068166100592747
13538477 17 17202747319740289791
15219456 202 18040434408104650257
15342168 16 18191020312289002940
15375358 24 17677039231182612069
15842332 3 17775280590454630749
16945 1 18411132542060197388
1813 80 17987243214483001998
18175812 5 17749107802998511175
18186145 218 18342746247011524316
18785283 64 18189063135042798480
19026448 4 17894351085841360209
19026448 5 17846782905704181801
19049666 15 17460297881029015404
19422 9 17775284958652836879
19784866 34 18127131003498805096
200 152 18272359846439395999
20279233 1 17821443564925151123
204376 136 18192995052742507184
20645476 183 17774150353010738237
20645477 70 18335973203549463127
21041028 32 18197788700127555184
21061003 4 18191030010356350618
21065201 7 16370725920151681635
21486144 27 18261671575262296268
21639500 275 18339910615234750492
21756936 100 17772205355649155472
22112679 90 17346588664732633872
2255824 54 18343021082311712814
22943178 12 17822012012399794633
23175994 123 18191587445830311262
23526113 38 17752475465190973611
23532345 42 16660933278434699857
23557571 272 16950570999294482477
23559900 14 16588300545336922042
23598291 2 17846504720408948457
2748010 2 17968364681042736716
31174 14 18334021579390134666
312423 11 17846782914156940223
3286 77 18261405403085347250
458136 41 18264220269349404980
474 4 18127965515507176832
6049 1 17749392529207533604
621550 5 17678759855179082150
633830 44 17987256541049037701
7615 1 17775562031240629017
77492 1 17704070698533540361
81228 2 11699856081578209989
8272917 22 18271527486151578479
9981440 41 15761022812879280600

> <PUBCHEM_SHAPE_MULTIPOLES>
368.71
8.53
2.35
1.9
3.38
0.25
0.59
0.41
-1.43
-5.11
-0.19
3.31
0.11
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.573

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$