4145409
  -OEChem-05181314273D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.4381   -0.0004   -1.5807 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -2.7088    0.7931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.7105    0.7903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.0014    1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.0011   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.0006    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -1.1495   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    1.1480   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.2024    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    1.2028    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.0009    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -2.3997   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    2.3971   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.0003   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.0013    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -0.0008   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.0006    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.0003   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -2.1650   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -2.9974    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506   -2.9963   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    2.9937   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    2.9954    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.1611   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.0006   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.0021    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.0015   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    0.0010    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4145409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.18
11 0.08
12 0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.11
2 -0.18
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.18
4 -0.17
5 -0.62
6 0.08
7 0.17
8 0.17
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
6 11 14 15 16 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
003F410100000001

> <PUBCHEM_MMFF94_ENERGY>
58.0882

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16443061682358078461
10764073 3 16675212438303019616
11471102 20 18408322181058648840
11543360 7 18337944684460367911
12236239 1 17704357653756586962
12553582 1 18194973932758898154
12730499 353 18113337518585227747
13009979 54 17274553013682952586
14576447 43 17989203767567543558
14739800 52 14563673178756236396
15210252 30 17603301527358953669
15375358 24 17530959211654168621
16752209 62 16845565393133096015
16945 1 18201443635465063336
1813 80 17914909634225694662
18186145 218 17822301158087914641
19422 9 17988931045955812419
19784866 240 17846494777712697943
20361792 2 18130500825673649179
20645476 183 17846215626560818103
20645477 70 18410851045250259783
21639500 275 18339363066706972576
22112679 90 17631467673719183832
22289505 5 18335406946930433037
2255824 54 18131067194590057576
22802520 49 17822853056969391348
23114952 82 18114194029305404564
232386 152 16486965172485133207
23402539 116 18123760760020707870
23557571 272 16878238527629224531
23559900 14 16153704276111578659
23598291 2 18059863818208052769
238 59 18338792428893934119
25 1 18338526355833555272
2748010 2 17908451360943454632
2838139 119 16300660774770421532
3060560 45 18334569140212425590
312423 11 18202287979086079217
3323516 105 18336834181573723747
3472631 163 15357703002440781719
474 4 17843392136356624304
495365 180 18188472645342187889
5281201 14 18334293132950414765
5939293 188 15936697059166472636
59682541 52 18193247756329038111
633830 44 18268732574469140377
7471813 234 18272081639690243424
77492 1 17703803495680329203
81228 2 16965743963310271810
9981440 41 16479067651431264072

> <PUBCHEM_SHAPE_MULTIPOLES>
369.26
8.28
2.46
1.44
9.01
0
0.02
0
-4.32
-3.74
0.12
1.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.368

> <PUBCHEM_SHAPE_VOLUME>
220

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$