54688355
  -OEChem-04262401523D

 38 39  0     0  0  0  0  0  0999 V2000
    0.7902   -2.0625   -1.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.1200    1.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    2.4249    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.1925    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.6876    0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    0.0610   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.1808   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.0889    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.5632   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -0.7925   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.1367   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959   -0.3454    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    0.6898    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    1.5246    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.5149   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.2832   -1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -1.8048    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    0.9803    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -1.2274   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    0.0166    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    0.9466   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -0.7984   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.5529   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -0.7694   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.1589    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    0.1507    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.5864    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -2.4983   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    1.3045   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    1.9399   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    1.7091   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -1.8983    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.3022    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -2.3436    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.9537    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.9799   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.2365    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -2.1763   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  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 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688355

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
29
22
16
28
7
23
26
5
20
14
12
27
6
21
18
25
24
10
17
13
11
2
8
9
4
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 0.05
11 0.3
12 0.3
13 0.12
14 0.62
15 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
27 0.37
28 0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.45
4 -0.66
5 -0.55
6 0.2
7 -0.12
8 0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
6 5 7 9 10 13 14 rings
6 9 13 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15

> <PUBCHEM_CONFORMER_ID>
03427A6300000001

> <PUBCHEM_MMFF94_ENERGY>
43.4825

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16487251084189408430
11471102 20 18343575244666893204
11545043 162 17821446872155574561
11578080 2 13841646990602737159
11796584 16 17458900436268444346
12011746 2 18341892974759732886
12236239 1 17132109152411873069
12616971 3 17418098732271488953
12670546 56 16702293559875922728
13140716 1 18054778740618335560
13544653 18 18411418392959957292
13583140 156 18333724732826133567
13675066 3 18334853943667159421
13862211 1 18272080574823463734
14252887 29 18272661125415596758
14341114 328 16128661855190853890
14386348 63 18260267442910233315
14573314 32 17894625924819233543
14790565 3 17690560110717691560
15375358 24 18334572430046234126
15788980 27 18408600370654468591
16945 1 18271514378227966892
17349148 13 17846782926978629527
17357779 13 18338223886729927421
17834072 14 18409445856293978869
17844677 252 17675929810828037477
17980427 23 16056879169583934105
18785283 64 18045505467544144844
200 152 17774712100452560869
20028762 73 17987800842498028111
20261772 1 18130790083421497454
20645477 70 18271235037037743006
21033648 29 18337656586238281569
21065201 7 17530958099157366737
21267235 1 18342745079587541438
21637258 2 16588295116714499162
22854114 59 18131351899550739546
23175994 123 18334012796156140901
23184049 59 18272936037418223276
23402539 116 14477240457415885881
23557571 272 17822014194665219575
23559900 14 17822570504515077898
26918003 58 18260260833129534154
2871803 45 18337948987843485942
465052 167 18409738378290688738
5104073 3 18270115700421015304
5283173 99 18117547444986071861
59755656 215 17458621233983600035
602551 16 17095525131674411106
7495541 125 17895766208539940709

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
11.09
1.83
1.29
2.11
0.19
-0.01
-2.55
-1.36
0.12
-0.07
1.57
-0.2
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.973

> <PUBCHEM_SHAPE_VOLUME>
215

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$