873281
  -OEChem-04252408553D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.4911    1.6723    0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -2.7874   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881    0.4844    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -1.6104   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.5273    0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -2.1535   -0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -0.2020    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.1309    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    0.5245    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    1.0649   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.8805   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    1.3768   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -1.1625    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.2687   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.0835    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    0.4191    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.8504    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.8614    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    2.7343   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.8395   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    0.6494    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    0.6015   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    1.8120   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604   -2.1330    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -3.1268   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    2.1260    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.6499    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -1.5889    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    3.5045   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    2.7884   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    2.9742   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.9733   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    0.5833    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.4930   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  3  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  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>
873281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
11
2
7
1
5
10
8
4
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 0.69
12 -0.14
13 -0.15
14 0.62
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 0.37
26 0.15
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 11 14 rings
6 7 10 12 13 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000D534100000003

> <PUBCHEM_MMFF94_ENERGY>
79.8252

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336822117427392608
11552529 35 16734683102272045362
11646440 116 17988371450155682625
12107183 9 17391334231012624505
12236239 1 17967249819592163136
12390115 104 18270975552800074121
12403259 118 18186515531460982692
12403259 415 18271522086935004552
12403814 3 17748819739510326687
12596602 18 16298671667683147633
12788726 201 17845656941162256024
12969540 114 17417804045790740029
13140716 1 18125719238857449272
13785724 45 17684921411374028746
14341114 328 17313101960235578456
14790565 3 18411423877580667480
15042514 8 18121785190976092835
15099037 51 18342460369566721700
15196674 1 18410575046267056971
1601671 61 18335420153764918236
17138139 8 12678882516091283092
17980427 23 17676214576287468757
19784866 170 18334577927752007507
19784866 9 18333728005459019826
200 152 15123516912612276600
20602899 9 15554451824654041495
20645477 56 18413389864679657327
21033648 29 18271795839592224233
21267235 1 18338807813271681091
21279426 13 18269843025568517078
21421861 104 17604979322420984914
21709351 56 18409162242407912917
22182313 1 18270139962222252095
23227448 37 18270118057698651341
23402539 116 18272928353611136516
23559900 14 18052814750157158451
23569914 152 16478258998888361557
293599 30 18413108346763875169
3004659 81 18335424544033462278
335352 9 18412826902395144500
34934 24 18341608231091642938
350125 39 18410858793893338553
3545911 37 18411984654596862289
3759504 43 18114184171902130083
495365 180 17203601615027727858
5104073 3 18261961717904900227
5385378 56 18270128911408426219
542803 24 17821730550392615500
59755656 215 18342462500572095006
59755656 520 17458344173605710562
7226269 152 18131348626891512800
9981440 41 18260832575271810523

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
12.57
2.3
0.84
4.34
0.53
-0.01
-5.67
0.09
-2.15
0.43
0.51
-0.13
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.562

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$