54690452
  -OEChem-04242421323D

 36 37  0     0  0  0  0  0  0999 V2000
    3.7813   -1.6857   -0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    0.2563   -1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    1.6070   -1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.3566    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    2.3321    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -1.7542   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.2150    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.3513    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.5843   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    0.9985    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    0.9141    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.0935   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -0.8322    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.3235    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    1.1279    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.9721   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    0.3423   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.1031   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7452   -1.1406    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -1.5100    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -1.8292   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699   -0.4883   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.9824    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -1.1331    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -0.7160    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    0.8644   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.7115    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -2.3245    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -2.2996   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263   -1.2555   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -2.6187    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    1.9345   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    2.7448    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4591   -0.0763   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -0.3620   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178   -1.5421   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690452

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 0.08
11 -0.18
12 0.08
13 -0.15
14 -0.15
15 0.54
16 -0.06
17 -0.14
18 0.71
19 -0.15
2 -0.36
20 -0.15
21 0.14
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.53
32 0.45
33 0.45
4 -0.53
5 -0.57
6 -0.57
7 0.03
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 1 8 15 16 17 18 rings
6 7 9 12 13 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
63

> <PUBCHEM_CONFORMER_ID>
0342829400000001

> <PUBCHEM_MMFF94_ENERGY>
90.5214

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18335418023376931657
11796584 16 17168146737187522626
12236239 1 17132116840002451513
12596602 18 16056876935704976978
13402501 40 18334296478788057563
13533116 47 17989204875827523976
13668630 136 17846500322304461143
13862211 1 18270965636058308110
14386348 63 18261114097213183219
14573314 32 18113900459220655621
15183329 4 17967530134257570203
15188451 53 15482662481931357589
15242439 84 18186519912575096297
15475509 35 13901643879135971084
15788980 27 18343303660651659964
15961568 22 17024033842524437532
1601671 61 9295281721632312754
17844677 252 18343589533475006368
17870717 6 18040442083527771347
1813 80 16916798370161069496
18222031 100 18272932692203306138
19489759 90 17530685398450746923
19784866 240 17632858625111818991
200 152 17988924474893070673
20028762 73 17846779585927428774
20645477 70 18272088279767614558
21033650 10 16805887273455263844
21065201 7 17676485068415689632
21267235 1 18272379646244048222
21682296 61 17986966154637979350
22061861 79 18410575088979223455
221357 26 18409725149580472413
2215653 11 18335415777430107231
22393880 68 18113897173613359763
23557571 272 17894629236239441301
23559900 14 18260546770619892193
239999 70 18408325497554233746
2871803 45 18335139774051821258
29717793 49 17988928855248133044
3004659 81 18333730204450516152
314194 84 18060140942182614170
34797466 226 17531258308480800748
3545911 37 17822009805108403155
4015057 19 18341610477612779353
4073 2 18113905982543421330
4214541 1 18408889499147122433
465052 167 17846499257131121877
5104073 3 18341898463459237376
5283173 99 18187077309252452701
59755656 215 18040713645408914835

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
15.38
1.96
1.07
3.47
0.29
-0.07
-4.88
4.79
-2.08
-0.11
1.42
-0.15
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.049

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$