54732570
  -OEChem-04252400263D

 40 41  0     0  0  0  0  0  0999 V2000
    0.0007   -2.5645   -1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.9336    1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.3798   -1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.0405   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.9271   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    0.7718   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    0.1616   -2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -0.0903    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    0.4881   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.6860    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.0356    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.7581   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.4714    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    1.8625   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.2697    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.1515    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.8271    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    2.7041    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    2.1859    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -0.8278   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.3447    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    1.7885   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    1.3274   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    1.6651    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    1.1224   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -0.6516   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.7885   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.9878   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.4263    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    1.5957    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    0.9996    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    2.3246   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -3.3317    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -0.4524    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584    0.4223    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262   -1.0557    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    0.4525    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    3.7609   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480    2.8362    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.8899    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  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 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54732570

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
28
31
37
21
36
18
8
15
19
25
32
33
4
20
6
34
7
10
5
30
38
2
13
11
17
16
23
12
14
3
22
39
27
29
40
35
24
41
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 0.03
12 0.62
13 0.05
14 -0.15
15 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.53
3 -0.48
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
40 0.45
7 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 donor
5 4 5 6 8 10 hydrophobe
6 3 9 11 12 13 15 rings
6 9 11 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0343271A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.8805

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 16370997478661037570
11036077 4 18187071828894736618
11370993 144 18342449306490395194
11725454 13 17560234708970106548
12633257 1 18334586736867653344
12892183 10 18408890650557001898
13004483 165 17626371682127509206
13103583 49 17822013095122079872
13994607 96 16558752364288693944
14178342 30 18259992560935461166
14251758 9 17060337393549524038
14420673 8 18118127966352333658
15295992 7 17629225730723385333
15475509 35 16162188400517152851
15475509 8 11097853025943085451
16945 1 17903683728133166453
17780758 139 18187071855034039288
1813 80 16009043739480642942
19377110 9 17604147142944175972
21033648 29 17917159320873148128
21307412 95 11747231185808786169
21401589 2 17560805394254625929
21403212 168 18043239141971404553
21731228 192 18340775836021762597
23419403 2 16484136305851634535
23559900 14 18051724090287545111
23598288 3 16081646652610007220
27216 239 17775002409792026736
2748010 2 17688360829895373135
312425 83 10951511309535937560
4072396 5 18191893278015106531
484985 159 16733527378133495226
57724786 102 16271663247400425440
58807428 26 18116452370359595251
5924683 9 18340477967392603990
633830 44 14261089670373093724
7097593 13 18113344102453529356
90316 7 18195824083132960967
9981440 41 18201155438743046267

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.78
2.59
1.94
22.31
0.45
0.16
-2.7
-8.3
-3.36
-0.09
0.45
0.31
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.343

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$