70240715
  -OEChem-04252420583D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.0964    1.0387    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -1.1452   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    0.5509    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.3471   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -0.4839   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    1.8739    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.0240    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    0.4758   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -0.2364   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -0.1704    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2814   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    2.0608    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.0416   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.8436   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -2.7313    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    2.7030    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.0795    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.7272   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.4219    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.3815   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    3.0052    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -0.1929   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -2.1382   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -3.7457    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.4792    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  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
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70240715

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 -0.15
11 -0.15
12 -0.07
13 -0.15
14 -0.15
15 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.03
4 0.03
5 0.01
6 -0.15
7 -0.15
8 -0.15
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
6 1 3 5 6 9 12 rings
6 4 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
042FC9CB00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3574

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 17967251988060011112
13538477 17 18114743849332856858
13581323 91 18412257346354740650
14115302 16 18114461283328964678
14144814 61 18333731312488911272
14614273 12 18190457169436333213
14993402 34 18186521011870511412
15219456 202 17275099531444751840
15279307 12 18113054943870360882
15309172 13 18336554823878532153
15375462 175 18411989069612291490
15669948 3 18338237175669522574
15775835 57 18341895125942372681
16752209 62 18408876343825571647
16945 1 18412265064110330187
18186145 218 17775011132991794400
19049666 15 17488191396009420684
19422 9 17967534562521878578
20028762 73 17841723108330288943
20510252 161 18272934924911268457
20645476 183 17895198839065431799
22344851 341 18053390902808028851
2334 1 17690840481232899851
23402539 116 18342728633065586364
23419403 2 16684222167018638669
23463225 33 18189048699072160778
23559900 14 18130228164866499004
2748010 2 18196662795709259551
276578 36 18197225741040704945
305870 269 18192712237297805947
43471831 8 18336823083304663715
465052 167 17969802954322197667
53812653 8 18334862718285215115
69090 78 17275095159099421175
7364860 26 17768247908078296207
74978 22 18262238940478995164
77492 1 17894914014246234736
81228 2 18341614875110371657
8272917 22 16733817572067428731
90525 40 18260549995976554286
9709674 26 18271815622596581390

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.69
2.09
1.05
1.91
0.83
0.02
-0.51
0.26
-1.8
-0.26
0.89
-0.01
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.671

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$