1909759
  -OEChem-05102408573D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.3433    1.7876    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -2.6881   -0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    0.5362   -0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.6702   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -0.4169    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -2.1230   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.0320   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.1482    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.6086    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.7969   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    1.2222   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -0.9228    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.2771    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    0.7054   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    1.0628    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    1.5925   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   -0.5524    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.8339    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673    1.1005   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876    0.6504    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    0.7606   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    0.4705    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    1.9194   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -1.8752    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    2.1175    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -3.1136   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    2.5686   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5032   -1.2436    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    0.2288   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320    1.5853    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    1.7933   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.6449    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179    0.8381   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    0.2937    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1909759

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.1
16 -0.15
17 -0.15
18 -0.05
19 0.14
2 -0.57
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 18 20 21 22 rings
6 5 6 8 9 10 13 rings
6 7 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
001D23FF00000001

> <PUBCHEM_MMFF94_ENERGY>
77.1132

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894356583658234833
10411042 1 17547009628498597687
11578080 2 16155373283866377063
11646440 116 18131359634723933025
12011746 2 18272091595144958073
12107183 9 16956168402364546072
12236239 1 17822009839557981160
12390115 104 18200887158222997153
12403259 415 18200312246336893480
12403814 3 17676198091675420135
12592029 89 18261111863809227050
12596602 18 16081092601528466825
12788726 201 17845938420275652465
12838862 33 18339905074315826257
12969540 114 17775556537813777765
13140716 1 18196085771148178208
13533116 47 17845937325776364086
13685833 64 9727628419467288133
14790565 3 18340773645710241569
15099037 51 18413109489151478828
15196674 1 18410573955472055291
1601671 61 18407759235574670940
19784866 170 18260831492528243739
19784866 9 18260825995043951746
200 152 11097851900128721717
20602899 9 15698002959017353735
20645477 56 18411135857078637181
21033648 29 18271796964757448928
21150785 3 16702013189286231237
21236236 1 18270397317047672223
21267235 1 18337962284513809563
21279426 13 18198628735395232980
21421861 104 17822839885006503546
22182313 1 18127998427440801895
23198884 109 16200434663417646449
23402539 116 18272364304146100437
23559900 14 18130509730138139240
23569914 152 16477974221224244581
25147074 1 18338497699574938111
293599 30 18412545405511021827
3004659 81 18334579010970125854
335352 9 18411981373632115140
34934 24 18412539924996004898
3545911 37 18410012126420630725
3759504 43 18040719203007029171
4072396 5 18410564072978868538
4340502 62 18412262826490358934
495365 180 17274813680344727050
5104073 3 18189622649001031433
5385378 56 18340211773962299883
542803 24 17603585244302537540
5486654 2 18412829088043179773
59755656 215 18341900650056422430
59755656 520 17312820498265479146

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
13.66
1.98
0.81
0.21
1.1
0
-5.86
0.19
0.8
-0.17
-0.59
-0.12
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.362

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$