69981305
  -OEChem-04262416193D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.9700   -1.6557    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    2.6616    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.4922   -1.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.1276    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.0698    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.5359    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    1.2147   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    0.4399    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.2764    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -0.1520    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.8821    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -2.2525    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    2.2703   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -1.0179   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.0845    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.4549    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -0.6475   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.5889   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    0.9296    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    2.1044    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    1.4522   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.2483   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.4936    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -2.6744    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -3.3043    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818    2.3138   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    3.2607   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    2.0412   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -1.9746   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.7688    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    0.8776   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.6244    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    3.1324    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -2.3017   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  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 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69981305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
2 -0.53
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 0.14
5 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 13 hydrophobe
1 2 donor
1 3 donor
6 10 14 15 16 17 18 rings
6 5 6 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
25

> <PUBCHEM_CONFORMER_ID>
042BD47900000002

> <PUBCHEM_MMFF94_ENERGY>
49.2612

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333168367004654133
10498660 4 18334571330920072437
10608611 8 18341051925346984296
10646746 165 18334010609669218076
1100329 8 16969708785102061600
11405975 8 18411139121327681058
11471102 20 18272933795883222604
11543360 7 17060326444807669421
12403259 415 18409453596009604113
12500047 106 18335139795236819054
12507560 40 18411420656470850204
12596602 18 13984960476015234373
12730499 353 18263364694947715377
12969540 114 18042668551851231245
13134695 92 17275384283745299280
13544592 145 18410577245332309484
14866123 147 17047412406204898842
15196674 1 18411704304642970986
15219456 202 18342742961398297346
18186145 218 18412268315426927761
200 152 16988563476630298755
20510252 161 18340491174632999291
20645477 56 18337394936835500769
20645477 70 17846508036508764814
20681677 76 18343018942811182008
21033648 29 18333448729490305369
21065201 7 18186802508327567210
21521239 73 18130488770470563911
221357 26 18200306598729738293
22943178 12 18340772640729806514
23402539 116 18410285900341411060
23402655 69 18202001018982710780
23557571 272 18261958551828537876
23559900 14 18343585123286963130
25 1 18265330617031767895
2748010 2 18339648935340171034
32948 21 18261678077985207446
335352 9 18337672993081761806
4028521 119 18410290290146348317
495365 180 17917134057716913448
5104073 3 18411141359111313282
5281201 14 18341058496594141188
56616090 163 18261958427991625255
633830 44 18341602690631232805
69090 78 18201159969902518311
9709674 26 18269280225844446914

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
9.79
2.49
0.95
1.93
0.22
0.15
4.54
2.69
1
-0.22
-0.08
0.15
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.251

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$