517827
  -OEChem-09042108413D

 32 32  0     1  0  0  0  0  0999 V2000
   -5.2881    0.0823    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.4831   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.1125    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    0.1414    0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5009   -0.3859   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -0.2078    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.7195   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -1.4042    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    0.8091   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -1.3146    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.1022    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.0893   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.6585    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.5157    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -1.5450   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.0272   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -1.0037    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -0.0928    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.5152   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -2.2687    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.6794   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -2.1155    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.0500    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    1.0888    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    1.0899    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -0.9590   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.1148   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.8110   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    1.9433   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    2.1461    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    2.0647    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -1.6088    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
517827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
33
10
25
17
26
21
28
20
16
3
5
14
24
4
23
32
29
7
19
22
12
31
13
6
27
15
8
9
30
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
14 0.45
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 0.14
32 0.06
4 0.06
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007E6C300000001

> <PUBCHEM_MMFF94_ENERGY>
30.7565

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18060142032998858134
11132069 177 18260827124388378059
12251169 10 18186521020676807959
12346645 44 18411976949240949458
124424 183 14549019883739084382
12815109 37 15791730810937158223
13081056 2 18060137639262982512
13675066 3 18413672417534845334
13760787 5 17313376859875984158
14252887 29 18114185202667751458
14289901 80 14418135136444651660
14943859 89 17132113558774180783
15375462 478 18409167706017464485
16945 1 17968084344385184174
17802600 8 18411697695089612249
17834072 33 17676496093691566831
18186145 218 18131344220281083012
18522853 276 18409449185225962089
19026448 4 17418093260704862278
19026448 5 16988271062704155910
200 152 18334850637386366967
20279233 1 15574720175161563587
20645477 56 17703502294161479370
21119208 17 9583519819696937529
21501925 9 17894630348814909261
21652331 79 18202559596596355369
22485316 2 13984664767141805897
22854114 59 18333728026590945121
23402539 116 16200148773040612125
23402655 69 18334852776132218509
23557571 272 17560809801265545977
23559900 14 16415758648625498838
25 1 13183025098975149005
26918003 58 17749112210320629291
2748010 2 17753028524314480942
4047638 21 17775567559158755978
449060 50 18201717362035759750
4990 188 18201447939217550846
5104073 3 18264208019938900585
69090 78 17846777433657591959
7495541 125 15482379954302881503

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
9.28
1.31
0.98
3.72
0.11
-0.01
1.39
-1.28
0.11
-0.19
-0.69
0.13
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.178

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$