66563699
  -OEChem-05062400113D

 37 39  0     0  0  0  0  0  0999 V2000
    3.6357   -0.7290   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -2.7672    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    1.0978   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -0.9518    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078    0.4169    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.8652    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.6019   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.5773    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.5013   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    0.3102   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.0629    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -0.7221    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.3490   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.4534   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    1.5922    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    1.6849   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -3.0052   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    2.7983    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.8411    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    0.8548   -2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.0807    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -1.1244    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.4660   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    1.5902    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    1.7103   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -3.4204   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -3.1027   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -3.6108    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    3.7140    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    3.7911    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.6592   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.9408   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    0.3865   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -0.3779    3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -0.4068    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.1394    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    1.4049   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66563699

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
11
9
13
1
4
12
10
14
6
5
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.14
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.53
30 0.15
37 0.45
4 -0.09
6 0.09
7 -0.04
8 0.57
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
5 1 4 5 7 9 rings
6 5 9 15 16 18 19 rings
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03F7AE7300000002

> <PUBCHEM_MMFF94_ENERGY>
55.4641

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18118429425136028788
10366900 7 17895474722558998031
10906281 52 18341909480709428330
11471102 20 18413109459413476024
11640471 11 17417813988566358932
12236239 1 17417809513437244279
12553582 1 18127136277739723998
12730499 353 18409732902038509715
13009979 54 17203324455696941590
13134695 92 18268703918753433190
13140716 1 18267867366740889538
13464514 151 18341335586778559580
14866123 147 15451973625883672299
15295992 7 18114175273103977777
15342168 16 18265624349729415045
16752209 62 15482669083280306349
16945 1 18413670219049789802
1813 80 17557156012499872030
18186145 218 18341336655893074350
18219364 16 18334290993898406361
19049666 15 17896592895397526101
19784866 34 18200315566821555176
20645477 70 18411693257950318502
21033648 29 18113609101635447549
21041028 32 18125733279110619512
21486144 27 18409449219152982495
21524375 3 18120648300015363426
21639500 275 18341604932224274926
22122407 14 18128274298339714857
221357 26 18266734684648358277
22907989 373 17326604203679902332
23175994 123 18193562164186928942
23536364 44 17615410260221555854
23557571 272 17385735698851575691
23559900 14 16806167636204178291
23598291 2 17632578214780732207
238 59 18121465103530559701
25 1 18411416250129823124
2748010 2 18113614586186943022
3082319 5 17132111376867341573
350125 39 17907023129192361970
3524813 1 18114176393737079492
474 4 18271805773851131216
5969126 39 17767403475445103142
6049 1 17968102984189768951
633830 44 18130802152026092735
6438718 38 17339559293733854321
7615 1 17489295387182519895
77492 1 17417809522021904103
7808743 9 17606132911934557372
9981440 41 16982058980863100416

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
8.06
2.88
1.57
3.54
0.3
-0.5
-2.83
-0.03
-4
0.2
2.57
-0.27
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.429

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$