274127
  -OEChem-05082423343D

 35 37  0     0  0  0  0  0  0999 V2000
    1.9152    0.6156    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    3.2171    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.1895    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    5.1628    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -3.8674    0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217   -1.4610    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -1.4123   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.3306   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    1.1180   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -1.2152   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.6818   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.5125   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.7432    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.8899    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.1293   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.6607   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    2.8616    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.6015    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    3.4794   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    3.8459    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -3.5355   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -3.0677    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -1.2858    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.5976   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.0431   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.6852    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.0307    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9138   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -3.0581   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.2323   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -4.6032   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    2.4068    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -0.2178    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    5.6967    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506   -1.7055    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
274127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
11 0.14
12 0.08
13 0.08
14 0.06
15 -0.15
16 -0.15
17 0.08
18 0.09
19 -0.15
2 -0.53
20 0.08
21 -0.14
22 0.54
23 0.66
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.5
4 -0.53
5 -0.57
6 -0.65
7 -0.57
8 -0.17
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 23 anion
6 1 8 9 10 12 13 rings
6 10 13 16 18 21 22 rings
6 9 12 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
38

> <PUBCHEM_CONFORMER_ID>
00042ECF00000001

> <PUBCHEM_MMFF94_ENERGY>
61.8646

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.94

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339078177374303519
10493431 412 17763745794557160857
10967382 1 18266735964448151428
1100329 8 17978790435128679576
11578080 2 16840459209093086771
11582403 64 16382197271388984279
12553582 1 18411696582260748070
12788726 201 17758670054163028675
13134695 92 18409445882459629735
13140716 1 18410854399313444395
138480 1 18410854373696614783
14178342 30 17831004737921437378
14787075 74 18113905974270595018
14790565 3 18193568988727016684
14955137 171 18337397153250057210
15042514 8 17833834863328162683
15927050 60 17764032767313322830
16087824 20 17906733597491013661
18785283 64 18191873537780879147
19591789 44 17832990820607642828
20101258 96 18267870479853817362
20510252 161 16830363274320555184
20739085 24 18335994167617378097
21041028 32 18337954467763281095
2255824 54 18268997664272412167
2334 1 18411129238898388308
23419403 2 17969477420805690407
23558518 356 17901395485263862490
23845131 108 17544758288952580643
2748010 2 18268409279527847716
3091708 16 9284411970584801665
3178227 256 18048054126738051113
335352 9 15670968532544019732
3380486 145 18265628576135581321
3421961 26 18409733988860382155
352729 6 17620750587901991406
3886686 26 16758561333658220040
474 4 18052820544578951123
5104073 3 16539322516388641816
54173680 148 17977946782764880398
58807428 26 17908410699866013416
59554788 170 18270685264519252470
6443956 14 18408886213855590351
81228 2 17833808509298071105
9709674 26 17478040567165427862

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
6.43
6.17
0.77
5.3
7.86
-0.05
-4.61
-0.12
-6.25
-1.42
-0.16
0.56
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.13

> <PUBCHEM_SHAPE_VOLUME>
228.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$