18805
  -OEChem-10171906203D

 20 19  0     1  0  0  0  0  0999 V2000
    3.1478    0.9210    0.0922 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.5767    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.1942   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.1334   -0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2280    0.5593    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.5081    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -0.2212   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    0.7429    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    1.5722   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -0.3555   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -1.1793    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.2125   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.7436    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    1.5366   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.2011   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.9574    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.4572    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    0.3373    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.3988   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.1899    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18805

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
17
21
13
22
11
1
19
6
7
12
5
20
23
10
9
18
24
16
8
25
15
14
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 7 hydrophobe
3 1 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000497500000004

> <PUBCHEM_MMFF94_ENERGY>
1.3018

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.17

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16950279628481091245
12932764 1 18337680715295621349
14325111 11 18411419492756233077
14390081 3 18272370884088881656
15310529 11 18412540990258371861
170605 34 18272372001107166356
23235685 24 18334291011199542800
23552333 60 18271244928589875666
23552449 11 18115298961050091018
29004967 10 18040442074568506560
3248919 1 17095816455258901485
5460574 1 8430315731853672373

> <PUBCHEM_SHAPE_MULTIPOLES>
150
5.62
1.2
0.68
2.43
0.36
0
-0.87
0.17
-0.83
0.11
-0.08
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.247

> <PUBCHEM_SHAPE_VOLUME>
104.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$