11953815
  -OEChem-06042102483D

 40 40  0     1  0  0  0  0  0999 V2000
   -2.7971   -0.0189    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -2.7042    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    1.7889   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -0.9197    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365    2.5169    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -2.9530    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.0117    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    1.9618   -0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -2.2452   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504    0.3985   -0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0446   -0.6862    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    0.4530   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    1.3610   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.9056   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.3687   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.8978   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -0.4670   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    0.9422   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    1.7076    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.2590   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    0.8643   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633   -2.0167   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -3.2149    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    2.3374    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    0.5424   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.8316    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -0.3892    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    2.4266   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -1.6395   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    1.9351   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -0.7209    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -0.1631   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.7372    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -3.0603    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -4.2888    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    2.9954    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.9274    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    1.5455    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    3.3587    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -3.8284   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11953815

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
10
5
17
18
11
19
21
14
9
6
7
4
15
22
12
20
16
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.34
11 0.06
12 0.03
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
18 -0.18
19 0.66
2 -0.36
20 -0.14
21 0.71
22 0.66
23 0.28
24 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
39 0.5
4 -0.53
40 0.5
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 7 19 anion
3 6 9 22 anion
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00B6669700000001

> <PUBCHEM_MMFF94_ENERGY>
75.9944

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410857685068914187
11405975 8 18338797801903322265
11552529 35 18201434809581453103
11796584 16 18270965639403495319
12107183 9 17907019478259157673
12596602 18 18202568388636782552
12616971 3 16950574285081958781
13073987 5 18410857668042051915
13167823 11 18411982459721062983
13583140 156 17346873430070959657
13631057 29 18268991067413648527
14251732 16 18340768251273333792
14904525 67 15267350638459227186
15196674 1 18410013225679018615
15250474 111 18411127026832462503
15361156 5 17968676924927545188
15880784 105 18411705374121482952
17844677 252 18342747311889328009
17857418 61 18335698330159110375
1813 80 17095250193764473925
19141452 34 18335988554453610653
19377110 9 18340756131112761170
20511986 3 18410845556181659509
21033648 29 15051451566189989377
21065198 48 18413108350963806141
21065198 57 18264206911378888852
21197605 99 18337957921286739226
21673915 165 18408604790044317575
220451 1 18336277755453981453
22224240 67 18264201578079189224
23522609 53 18044970937795646548
23559900 14 17843977952636522494
239999 70 18272094868833230230
4073 2 18259991499798626795
4214541 1 18412266116857573605
4340502 62 18341045320314932936
5104073 3 18412544288529453112
5924683 9 18411420622802058941
6431902 208 18263645229047734403
6913067 236 17458334282316470572
7495541 125 18060416958366590216
7970288 3 17686615745855086962

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
16.05
3.33
0.97
3.23
1.81
0.23
1.25
2.48
0.39
0.83
0.14
-0.04
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.807

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
