53301242
  -OEChem-05062421273D

 47 50  0     1  0  0  0  0  0999 V2000
    2.7216   -1.1522    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.5853    2.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.6923   -2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.0880    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -0.9044   -1.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -0.4114    0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0729   -1.2083   -0.4193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7709   -0.4733    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -0.8684   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.4657    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    1.0113    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.1195    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.3759   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.3703   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -0.9567   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.1479    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    1.9936    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.9945   -2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.7006   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.2244   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.6247   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    3.3079    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    3.6635   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.8009    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -1.7537    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    0.4880    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -2.2875   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -1.4103    2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.3610    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -1.2756   -2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.1465    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.7453    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -2.7817   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.6618   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -2.3946   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    3.0010   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.6855   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    4.0497    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    4.6848   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -2.8431    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -1.2853    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -2.2485   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.7174   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -2.2427    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812   -0.3195    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.4135    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8804    0.7016    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301242

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
5
4
7
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 -0.14
11 -0.14
12 0.66
13 0.09
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 0.3
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.28
26 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.66
6 0.2
7 0.44
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 6 7 8 9 10 rings
6 11 13 17 19 22 23 rings
6 5 6 7 11 13 14 rings
6 9 10 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D4FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
87.3585

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17028858516251700345
10863032 1 18052806237383576646
11578080 2 17533808110294828153
11582403 64 17697874031631231768
11640471 11 17836622481823816125
12788726 201 18046052775632486090
13132413 78 18116708517624166536
13134695 92 18335975415636871052
133893 2 17466460850372794026
13590594 115 18336825282386097617
13965767 371 18271516598373072789
14955137 171 18336271154031621730
15163728 17 17683256019886546564
15238133 3 18191601765472854833
16945 1 18043785736715301386
17980427 23 17345452907923449785
17980427 26 18052523667771123788
1813 80 18341896230102661766
20600515 1 18188217476998396014
21033648 29 17241306054798118141
21304253 335 17275383183858917139
21330990 113 17417244317601211542
23175994 123 18187082802119712515
23352939 185 17240773818018634974
23419403 2 18044347531692188252
23559900 14 16443063898793493267
3052486 1 18054802688723306553
312423 11 18269545208563362055
5895379 119 17702961218619636593

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
7.59
2.98
2.44
9.81
3.22
0.61
-2.08
-2.17
-3.55
0.33
-1.2
-0.73
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.255

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$