54729360
  -OEChem-04252403463D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.4294   -2.4860   -0.1530 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    2.6751    0.7935 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    3.0924   -1.0789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -2.9183   -0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    1.7744    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.6211   -0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    1.0310    0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    0.0038   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    1.0618    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.0449    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    0.7628   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -1.2839   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.5651   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3259   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.9180   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    2.4983    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.8478    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -1.6044   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    0.8486    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -0.5664    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.2619    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -0.1940    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -0.9306   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    3.0998    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    1.9722    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    2.0570    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    1.6017   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    2.7744   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -0.7101    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.2847    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -2.4482    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -3.0905   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -2.9415   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  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 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.06
11 -0.14
12 0.3
13 0.17
14 -0.01
15 0.14
16 0.82
17 0.14
18 0.12
19 0.62
2 -0.34
20 -0.14
25 0.37
29 0.15
3 -0.34
33 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 21 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 8 10 12 14 rings
6 6 8 9 11 12 13 rings
6 7 10 14 18 19 20 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>
44

> <PUBCHEM_CONFORMER_ID>
03431A9000000001

> <PUBCHEM_MMFF94_ENERGY>
52.8406

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341607114178788311
10608611 8 18340204188965307969
10967382 1 18267587914139893351
1100329 8 18339362967853951785
11578080 2 17532627153576817012
116883 192 18198913509075443550
12403259 226 18338512075188485335
13132413 78 18412546547703654788
13140716 1 18411978044578922914
13583140 156 14548434926573971182
138480 1 14663861231882059760
14178342 30 17836909459080829786
14790565 3 18051704247581607889
15042514 8 18338516326911248514
15196674 1 18411701010339725322
15442244 35 18411136956711668698
15536298 74 18342738550545966578
16945 1 18126014775456749390
17492 89 18266176312851090307
17804303 29 18413110537218308158
1813 80 17458059353244478380
19591789 44 18410292523260667598
21267235 1 18411428301534203787
21421861 104 17681835111919434642
21501502 16 18338238270675212279
221490 88 18264213688826667363
2334 1 18411982498238423550
23366157 5 18042684090773934036
23402539 116 18270953540528166798
23463225 33 18410293618635096470
23557571 272 17771632252783001286
23558518 356 18263085577496905475
23559900 14 18343299233125979274
2748010 2 18412261735542369918
335352 9 18339361842593612845
34934 24 18337948970178664379
350125 39 18338804536881378297
4409770 3 17826780443937422084
5104073 3 18412546534834519347
633830 44 17095246925236241136
7364860 26 18125159595965541952
7832392 63 18411698781499670507
81228 2 18123488089346593834
8809292 202 18335424547247189930
9709674 26 18192715759139853379
9981440 41 17399231344609701536

> <PUBCHEM_SHAPE_MULTIPOLES>
399.77
7.81
3.36
0.68
0.75
0.76
-0.02
-2.51
0.51
0.09
-0.08
0.11
0.12
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.296

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$