70405570
  -OEChem-04262407593D

 32 32  0     0  0  0  0  0  0999 V2000
    4.6215   -0.6281    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -0.8726    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.2269   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.5456    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.2365    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -0.2050   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    1.1670   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.9848    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.7896    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.8766   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.2754    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.3446    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.3887   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.1645   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    0.3683   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353   -0.6758    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    2.1213   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.7197    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    2.6844    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.8759    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.7917    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    1.6434   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.2273    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -2.3187   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -1.3504   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.4293   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -0.0238   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.2882    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    0.5522   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    0.1805    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   -0.5314   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -1.5726    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  3  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70405570

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
5
8
4
7
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.14
14 0.71
15 0.28
16 0.28
17 0.15
18 0.15
2 -0.43
22 0.15
23 0.15
3 -0.57
4 -0.17
5 0.03
6 -0.12
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04324DC200000001

> <PUBCHEM_MMFF94_ENERGY>
58.2557

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18335134298353692452
11806522 49 18335422361541164464
12236239 1 18410858750147074032
12500047 106 12175617378509659573
13760787 19 18187641376028791363
13760787 5 18271802467100846757
14115302 16 18260837050015555782
14123238 8 17385723603696188310
15048467 5 17749105565732091205
15375462 189 18412536630792888851
16752209 62 17916291763117167761
16945 1 17846488219049339898
17834072 33 18408044035156450420
18186145 218 17968365823113510556
19422 9 18335421253439524129
200 152 18408604759884204769
20279233 1 15936417719205290680
20344682 1 16008746913663198287
20645477 70 17095797721160456002
21119208 17 18413386527637696572
21267235 1 18410582789845165323
21618674 57 15195571195035714806
221490 88 18043539518993430314
2297311 6 17703802409423166988
23402539 116 17418088810971128525
23402655 69 18261106335896205436
23557571 272 16917078728731003032
23559900 14 17968657241451324873
3312278 4 18410008815048110643
34797466 226 17203055179445476012
351380 180 13406792242172250582
4463277 17 18343023298098086761
465052 167 18198068169776817447
5104073 3 18336261241262433704
77779 3 18186519891242697533

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.92
1.45
0.92
0.61
0.2
-0.04
-1.2
-0.5
-0.32
0.1
-0.2
-0.06
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.816

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$