54734370
  -OEChem-05092413433D

 38 40  0     0  0  0  0  0  0999 V2000
    4.4863    1.9176    0.9357 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.3268    1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    2.0854   -1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -2.7746   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -2.0777    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1666    0.1124    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -1.4529   -0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.0609   -0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.2994   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.7670    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.5725    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    0.3526    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -1.7543   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -1.0532    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.0059   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105    0.1263   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    1.0666   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    1.3269    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.0385    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    1.1064   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.0740   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -0.9985    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.1920   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8286   -0.9766    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -2.0815   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -0.4083   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    0.7215   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    1.8867    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -1.9012    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.9410   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.8324    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    1.0732    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    3.7023   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    2.8667    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    3.8947   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044   -0.7822    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745   -1.0315    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6444   -1.9225    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734370

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
18
22
5
15
2
13
16
14
12
17
9
11
8
10
3
4
6
7
19
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.03
11 -0.01
12 0.12
13 0.62
14 0.62
15 0.12
16 -0.15
17 0.08
18 -0.11
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.37
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.57
5 -0.57
6 -0.36
7 -0.49
8 -0.55
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 11 16 18 rings
6 15 17 19 20 21 22 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
22

> <PUBCHEM_CONFORMER_ID>
03432E2200000001

> <PUBCHEM_MMFF94_ENERGY>
87.4533

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.819

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261106439766893456
10498660 4 18042398045767566829
10670039 82 18041289764423091516
11595378 159 17385710384003330372
12166972 35 16805324392326353500
12236239 1 15769780156146659362
12403259 415 18411973676602743360
12516196 113 18335703866978278481
12596602 18 16009036132988033840
12730499 353 18342460343955355434
12916748 109 18260547818739378056
13383665 225 18190202121061391365
13402501 40 18409728486511442713
13914758 101 13118268262488746551
15927050 60 17473553928200509021
15961568 22 18041283244489065596
20645477 70 17917435276875016582
21267235 1 18260274070730404401
21792961 116 18339093618651534030
22122407 14 17059791004457169371
221357 26 18272931600822910784
2297311 6 18334863805249798189
23402539 116 18187922923608697326
23557571 272 18259989253615224325
23559900 14 18115028476599577623
335352 9 18202007647219580990
3545911 37 18412546521912517890
46194498 28 18201445735962359068
469060 322 17240771636117661805
5104073 3 18188491246966853897
5281201 14 18200316511682257140
59755656 215 18410577279607911382
621550 34 18413107238562229287

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
14.41
2.45
1.01
6.37
0.66
-0.02
1.33
-0.94
-0.47
0.48
-0.2
0.06
1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.347

> <PUBCHEM_SHAPE_VOLUME>
253.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$