17955304
  -OEChem-05012417453D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.2422    1.3344    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.7583    0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -3.0746   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    1.9272    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -0.0423   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.4712   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.7948   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -1.4227   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    1.7935   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -0.3765    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.7053    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    2.0046   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840    0.9356    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416   -0.0886    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -2.0451   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    2.6506   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    3.0302   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -0.7030   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -0.7044    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.6037    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -3.6756   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17955304

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 -0.15
11 0.18
12 0.52
13 -0.15
14 0.11
15 0.06
16 0.15
17 0.15
18 0.15
2 -0.18
22 0.45
3 -0.51
4 -0.57
5 0.29
6 -0.15
8 0.06
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 donor
1 4 acceptor
5 5 6 7 8 9 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0111F9E800000001

> <PUBCHEM_MMFF94_ENERGY>
34.2186

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329711436615458630
108231 29 18200313350096074121
10967382 1 18338798888303012805
11132069 177 18411976966331232408
11471102 20 18266455413010884645
12382932 28 18411141316430444057
13140716 1 18410289190249462611
13380535 21 18340495469463170643
13380535 76 18337390444225920923
13897977 150 18410571760659358045
14325111 11 18410574019717151680
14614273 12 18261105219452673965
14897335 6 18411134693538164861
15196674 1 18410856598416093856
15309172 13 18411146830931172753
15536298 74 18199749141885825502
15775835 57 18412547582774779721
16945 1 18122343480340676551
18186145 218 18343026583800815548
193761 8 18050285860401108515
19591789 44 18339081609031521771
20510252 161 18271528705474073136
20588541 1 18410013191709676697
20645476 183 17896339067267712028
20645477 70 18124307208735677853
21267235 1 18410864273849738431
21501502 16 18337947905158578819
21524375 3 18410011001001906234
2334 1 18410855498941246443
23402539 116 18342729750026173550
23402655 69 18270105800732783917
23463225 33 18334854996266430296
23559900 14 18272089414377699052
2748010 2 18410581686202094183
335352 9 18338517421926786686
43471831 8 18335135363073559186
449060 62 18270399365641317417
5104073 3 18410290341701755032
528886 8 18411132520031557593
53812653 166 18342735213050663081
54173680 148 18048880985342002618
58051976 378 18341328898997599685
6333449 129 18411698802816316421
7364860 26 18124877850284767318
81228 2 17977372064717171258

> <PUBCHEM_SHAPE_MULTIPOLES>
299.79
6.1
2.64
0.61
0.29
1.15
0
-2.2
0
-0.52
0
-0.08
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.321

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$