54708956
  -OEChem-04252413423D

 39 41  0     0  0  0  0  0  0999 V2000
    4.1238   -1.4862   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -3.4679    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.1144   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.0263   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.0924   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.0538   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    1.3791   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -1.4225   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -1.0304   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -2.4165   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -2.5216   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.2255    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    2.0737   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.9568    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.4531   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.5261    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    3.3462   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.2292    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -0.3716   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -1.4445    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    3.9238    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.8672    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.8980   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    2.0004   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -3.5152   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.4098    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    2.0871    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    0.3564    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    1.6433   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.4275    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -0.1070   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.9690    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    3.8881   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    3.6790    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899    0.0676   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.8286    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    4.9147    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -2.4224   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -0.8056    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  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 37  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54708956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 0.62
11 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
25 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.15
4 0.08
5 -0.14
6 0.14
7 0.03
8 0.08
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0342CADC00000001

> <PUBCHEM_MMFF94_ENERGY>
85.7446

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18198349640959818675
10165383 225 17038697092911561873
104564 63 18268718207682163911
10967382 1 18338236093089856982
1100329 8 17906460175081532464
11578080 2 17128983163481430515
12035758 1 18121486118890123321
12788726 201 18264485079225149635
13132413 78 18271534181784468841
13134695 92 18271522104420594829
13140716 1 18339082579551459299
13965767 371 17268673865480696491
14170010 4 18339922723227449907
14223421 5 18268148665170292454
14790565 3 18194134137751179204
14955137 171 17977687611948899082
16945 1 18195529418032135372
17138139 8 17405383791326108661
17357779 13 18340198609660339975
18785283 64 17829340425266850977
20510252 161 18340761568520460160
20600515 1 18055648458231591544
20739085 24 18194712373645226771
21041028 32 18340217318965213993
21197605 99 17692268335507685921
21236236 1 18194967336385281614
2334 1 18410859875365150095
23419403 2 14294178244054382287
23558518 356 18189621527571630208
238 59 17976514416084064167
2748010 2 18409166618968914286
283562 15 18338237051041988058
350125 39 18339647737830343848
394222 165 16735249364130645660
568465 68 18263086685350268755
589210 1 17977383837164448638
6438718 38 17771339769525328101
70251023 43 18129091221982424255
81228 2 18262243196485929160
9981440 41 17338380763830341840

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
5.81
4.44
1.17
0.36
2.89
-0.09
-2.99
-0.43
-0.23
-0.18
0.43
0.58
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.447

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$