70579934
  -OEChem-04262409393D

 39 39  0     0  0  0  0  0  0999 V2000
   -0.3667    1.8379    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    3.1134    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.0378    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -1.3097   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.5504    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.7196    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.2264   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -2.4459    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.8126   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    2.0300    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.5630    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.5494   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877   -2.7452    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    1.8187   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -3.1829   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.2037   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -1.0296    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    0.0830   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -0.7065   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -1.2100   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -1.5993   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -0.1732    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.4799    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.8210    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.1635   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -3.6129    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -2.9681    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -1.8967    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    2.7718   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    2.0140   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.4669   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -2.9788   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -4.0065    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -0.5108    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.4043   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -1.6439    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    0.3343   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -1.0696   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    2.6835    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70579934

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 0.71
11 -0.15
12 -0.15
13 0.14
14 0.14
15 -0.3
16 -0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.15
25 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 0.28
5 0.28
6 -0.01
7 0.03
8 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
5 3 4 5 8 9 hydrophobe
6 7 11 12 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0434F6DE00000001

> <PUBCHEM_MMFF94_ENERGY>
47.2019

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18120933906302077220
12553582 1 17988914583546659655
12592029 89 17748825228842566762
12788726 201 17773316730192822585
13149001 5 17839187655383844284
14617773 55 18057613057422934571
14787075 74 18197783408347785078
14943834 7 18052829039560259976
15375462 189 18201722859989712899
15502722 9 18260264122921950614
16945 1 18341044220122862089
1813 80 17417266436092286693
19784866 140 18202290173371483518
20645477 70 18337097970197161991
20671657 53 17899686869441966678
21501502 16 18125443016419915552
22112679 90 17775002319882323027
2255824 54 18055055808536704477
23114952 82 17969494918571188319
23402539 116 18130796663575197644
23419403 2 16104647258641205728
23526113 38 18259977172357556403
23558518 356 18192726539734048274
23559900 14 18043232557892203882
23598288 3 17772471188159320917
238 59 18119501440636572183
34934 24 18059025981789615993
352729 6 18192450743184423270
353137 74 18341902861494931676
5262128 65 18124319298251678975
58051976 378 18186515522839237470
81228 2 17258198684531782571

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.35
3.1
1.59
1.61
1.34
0.26
0.57
-3.1
-2.22
0.92
0.47
-0.65
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.42

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$