53301259
  -OEChem-04242413023D

 46 49  0     1  0  0  0  0  0999 V2000
    2.5096   -1.2478    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.8085    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.9010   -2.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.7742   -1.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.4696    0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2166   -1.1532   -0.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8716   -0.5733    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -0.7726   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.4594    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    0.9655    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.2561    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    1.4250   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    0.5074   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -0.7546   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -0.1273    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.8627    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -1.7908   -2.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.0967    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.4070   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    2.7603   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    3.1877    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    3.6391    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135    0.2652    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.9632    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.8597   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -2.2460   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.5503    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.2052    2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.0033   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.1030    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.5376    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.1408   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -2.6287   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -1.4032   -3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.3881   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    3.1337   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.8630    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    4.6692   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968   -0.6387    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    0.9219    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741    0.8031   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -3.0151    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -1.5291    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -2.3975   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -0.8117   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.2721   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301259

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.14
11 0.66
12 0.09
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 0.3
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
5 0.2
6 0.44
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
5 5 6 7 8 9 rings
6 10 12 16 20 21 22 rings
6 4 5 6 10 12 13 rings
6 8 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
032D500B00000001

> <PUBCHEM_MMFF94_ENERGY>
75.5868

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17102609371207892889
10863032 1 18054778757017385255
10948715 1 17911517919573140117
11578080 2 17607275278418900033
11582403 64 17627224898971727256
11640471 11 17838030947755676193
12788726 201 18046620114915909362
13132413 78 18189898608480467784
13134695 92 18409444778135835724
13149001 5 18187938321225027898
133893 2 17611986703182219334
14817 1 8136953831629009626
14955137 171 18410302375826084531
15163728 17 17756158034670415333
15238133 3 18191886526184020929
16945 1 18189597466853439320
17980427 23 17203027660766655617
1813 80 18271530784380753382
18981168 100 17896894350889359961
20600515 1 18189068494555627830
21330990 113 17274259414472488302
21756936 100 17325208923172027324
23175994 123 18188495674682717507
23352939 185 17458920223451509742
23419403 2 18189593013294587700
23559900 14 16877947153058955611
238 59 17343249572858583061
5895379 119 17559128592236907601
6823239 73 16153713141525119785
9981440 41 17548966114992487456

> <PUBCHEM_SHAPE_MULTIPOLES>
491.9
6.8
3.03
2.41
7.7
3.11
0.83
-2.56
-1.15
-3.82
0.05
-0.94
-0.63
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.783

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$