11763618
  -OEChem-10111919533D

 36 36  0     1  0  0  0  0  0999 V2000
    0.3508    3.5782    1.7275 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    3.5800   -1.7262 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.7914    1.2649 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -0.7942   -1.2642 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -2.4390   -1.7699 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -2.4407    1.7704 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.9943    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5235    1.9945   -0.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3552   -0.6504    0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3547   -0.6522   -0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608   -2.0133   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9593   -2.0148    0.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9960    1.8848    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    1.8833   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.5497   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563    0.5479    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -2.1079   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -2.1087    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    1.1773    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.1783   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.4496    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -0.4510   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -2.8252    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -2.8268   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    2.7016   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    2.0234    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    2.0211   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    2.6999    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.3844   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.6654   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.3831    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    0.6628    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -3.0367   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -1.2964   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.0379    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -1.2978    1.2915 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>
11763618

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3

> <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>
00B37FA200000001

> <PUBCHEM_MMFF94_ENERGY>
43.3581

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18410583880761674701
12596599 1 17773598204778869999
13140716 1 18410297995022096768
13544592 271 18340475703749777331
14081887 123 18055055585303770674
14178342 30 17619906163372896696
1420 336 18195812851435032523
14251711 518 17546720916854427202
14251745 187 18339911637025328587
14363568 33 17979659027855220810
17357779 13 18340761568119605279
18785283 64 18043543922263089375
20600515 1 18334014973340095126
20905425 154 18264773344803650226
2334 1 18410860992051326802
23419403 2 17831532717950077620
23557571 272 18270394976132032498
23558518 356 17910961236483074768
238 59 18055053618003079207
2748010 2 18336827601567619215
2818148 4 17762108415368772130
539174 4 17838359697474285971
5939293 188 18269550714252122770
6443956 14 18342171168350300469
81228 2 18266186019523794690

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
6.1
4.89
1.79
0.01
3.6
0
-4.8
0
-0.01
0
0
0.2
1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.988

> <PUBCHEM_SHAPE_VOLUME>
276.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$