13040187
  -OEChem-10111919533D

 36 36  0     1  0  0  0  0  0999 V2000
   -4.1739    1.8780   -0.2351 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -1.6223    0.3792 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    3.7690    1.4150 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -3.1352    2.0327 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    2.2423   -1.2190 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -3.2020   -1.3659 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.7153   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8523   -0.6600   -0.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7926    2.6816   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5226   -2.5066    0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    1.5138   -0.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6359   -1.7799   -0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3906    1.4651   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -1.5976   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    2.2670    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -1.7164    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    0.5181    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.8302    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.6160    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -0.5513   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    3.3853   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -3.4427   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.9818   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.2864   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.7491   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.1326   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.2515   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -2.6027   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    3.1607    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.6887    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.7345    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -2.2180    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.3260    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    0.9601    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -0.6226   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.3381    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13040187

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
15
7
9
14
8
11
10
4
12
2
5
6
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 0.23
11 0.23
12 0.23
2 -0.23
3 -0.23
4 -0.23
5 -0.23
6 -0.23
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00C6FA3B00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9635

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18266183820653552273
12553582 1 17906730302590746535
13140716 1 18337096947609810521
13533116 47 18413387627888309293
138480 1 18340769234657093468
14178342 30 18341315782305180081
1420 336 17978791203389586438
14251711 518 18121207684819011223
14251745 187 17980770646806393804
14787075 74 18044939223635683039
20600515 1 17831838180144712088
20905425 154 18413110545686787469
21524375 3 18192424401712276958
21634736 98 18195256516253558414
2334 1 18410008879198417301
23419403 2 16107180546337874984
23557571 272 17766542561375528482
23558518 356 18263356053146468169
238 59 18049687949672277085
2748010 2 18268415842037454959
5939293 188 18341037519752249899
59755656 215 18119525694797083319
7832392 63 18268706104781068767
81228 2 17403444187814383003

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
6.4
5.33
1.44
6.05
0.56
-0.44
0.42
1.52
-3.69
-1.25
-1.03
-0.56
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.535

> <PUBCHEM_SHAPE_VOLUME>
276.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$