70507383
  -OEChem-04262422273D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.1277   -1.4766    0.9814 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.5889    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -0.8456   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    0.0066    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.7290    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -1.0516    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.2632    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    0.4443    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.2685   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.9911   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    2.2608   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -2.0831   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.3914   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -1.5548    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -0.6035    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -0.0867    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    1.3815    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.4927   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    2.7735   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    3.2431   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -1.6096   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -2.8326   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -2.6033   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.1304   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70507383

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
7
9
15
6
11
19
18
14
4
13
5
12
17
8
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.15
11 -0.15
13 0.66
18 0.15
19 0.15
2 -0.65
20 0.15
24 0.5
3 -0.57
4 -0.14
5 -0.14
6 0.14
7 0.19
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0433DB7700000001

> <PUBCHEM_MMFF94_ENERGY>
21.4533

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18186802517254825819
11206711 2 18113889473047727421
11769659 78 17916582184410568167
12138202 97 18192987128068650637
12524768 44 17975695309627211657
12716758 59 18123473778188502820
13024252 1 17023198084463163785
14128692 85 18339364179214232929
14614273 12 17823693071136850517
15219456 202 18201428199495266736
16945 1 18264479599037069601
20201158 50 18129661894365339534
20645476 183 17241336754723086009
20645477 70 17689138429382296255
20711985 344 18261946371601927897
20871998 184 18342460313684440493
20871998 22 18266457796685858049
20871999 31 18334574655118855669
21061003 4 17203608177305018824
21501502 16 18339087085088684212
22213442 358 18340767138823991692
22802520 49 18197785401149300126
23402539 116 18333724724278026750
23552423 10 18187365453906906129
23557571 272 18342182159076366484
23559900 14 18196648498517615426
241688 4 18409164445973977465
2748010 2 18190165962000484361
449060 23 18341890844197718311
53812654 72 17846232059000255905
6333449 129 18339922597840104321
7364860 26 17910112748086996129
81228 2 18335703819190683385

> <PUBCHEM_SHAPE_MULTIPOLES>
248.52
4.77
2.18
0.92
2.58
0.62
-0.07
-2.64
-0.62
-1.37
-0.42
0.11
-0.21
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.47

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$