154389
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.8375   -2.8976    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    2.8980    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.0002   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    0.0005    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    0.0005   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.0002    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -1.2083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    1.2075   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.0002   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.0000    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -0.0007   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.0000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.0005   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    0.0001    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -2.1387   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    2.1376   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    0.0001   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.0001    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -0.0009   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154389

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
6 0.11
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00025B1500000001

> <PUBCHEM_MMFF94_ENERGY>
44.4956

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 12605409734629370147
11680986 33 17978505670248906561
12236239 1 17676487245895341544
124424 183 17775565338703030778
12500047 106 18413102866554650950
13140716 1 18267030642813544395
13538477 17 18113897212225646083
13581323 91 18409444778357258378
14614273 12 18189332360498630557
14993402 34 18259980487729293967
15219456 202 17703513211836496574
15309172 13 18409738335282733779
15653759 3 18131066043760089090
15669948 3 18335980973198107446
15775835 57 18333731282218334201
16752209 62 18335126597240025431
16945 1 18410575089464422401
18175812 5 17775280603476864324
19049666 15 17772760376823338142
19868273 325 18409730694346113821
200 152 16515401880453282233
20028762 73 17985275325109677751
20201158 50 17561369473837063134
20279233 1 17775571948283166166
20344682 1 17847062185604685221
20510252 161 18342459188334859425
20600515 1 18342187690583151029
20645476 183 17749387091942804907
20645477 70 16702029621941661734
2297311 6 18341343236046716196
23175994 123 17060626598628799168
23402539 116 18342168973099311781
23419403 2 16474519972749212405
23526113 38 17560243505537875822
23557571 272 18272940414401809244
23559900 14 18272090457838409406
23598294 1 18336255782385230921
2748010 2 18194392515025884665
3286 77 16486964163294276459
350125 39 17546455479465188297
43471831 8 18335419007103758275
474 4 17096940285398125292
77492 1 17676206870435526915
81228 2 18270135525563116369
9709674 26 18343028791572703374

> <PUBCHEM_SHAPE_MULTIPOLES>
326.52
7.09
2.38
1.01
6.09
0
0
0
0
-2.11
0
0.68
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.536

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$