56593039
  -OEChem-04192406453D

 33 35  0     0  0  0  0  0  0999 V2000
    4.8800    2.2973    0.9962 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -2.0878   -0.7187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622   -0.7603    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.9575   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    0.4631   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.1896   -0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.7600   -0.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.1584   -0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.0047   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.2793    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -0.1043   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -1.3543    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.9644   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -0.2920   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -0.1561   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.4539    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.2088   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.0283    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    1.1600    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -1.0771   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    0.1073    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    1.4729   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    1.7800    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.4579    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -0.6895    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954   -0.8474   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528    0.3139   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -1.8517    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -2.1171    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.4800    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -2.1406   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    1.8633    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.2098    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593039

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
42
38
24
20
41
12
44
15
29
34
23
14
30
16
5
8
19
6
17
3
35
26
9
32
31
43
27
10
7
25
11
40
36
33
4
39
13
37
18
28
45
1
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.19
10 0.3
11 0.28
12 0.28
13 0.64
14 0.23
15 0.05
16 0.14
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.19
21 -0.15
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.66
6 0.83
7 -0.71
8 -0.71
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_CONFORMER_ID>
035F8A8F00000002

> <PUBCHEM_MMFF94_ENERGY>
51.6377

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261664991726752656
10366900 7 17385447604660667504
10912923 1 16917348151480484231
11045977 3 18407760348086836025
11287383 113 18412262847991634058
12236239 1 16773796991574176153
12403259 415 18408318861154775124
12507560 40 18409729560537973300
12616971 3 17131826552032528516
12730499 353 18342179990418503818
12916748 109 18335420158201913992
13081056 2 18410853244278672940
13167372 99 17775012236819612425
13533116 47 17847063260048135354
13675066 3 18334859432851550510
13955234 65 18130782366050874258
1420 363 18334861614848034567
14251764 18 18412539908586093626
14341114 176 18412268345692347265
14848160 23 18333732425049029803
15880784 105 18272373087808018331
15961568 22 17458912642993157900
17834072 33 17917708019650042015
17844677 252 18273220763564260432
18222031 100 16950566575472763332
18785283 64 18121214539708732816
19433438 28 18334574625106883648
19489759 90 17240198829303375341
200 152 18201998811859812585
20645477 56 18410567427285133316
20645477 70 18131352969404142254
21033648 29 18340470214765956737
21267235 1 18272094860169325262
21682296 61 18199757942248006678
21792961 116 18338813226212485942
221357 26 18343017753575018780
22854114 59 18411418414619228065
2297311 6 18114472179739921125
23402539 116 17385439925839091863
23557571 272 17822575988866334949
23559900 14 18113620070860082242
239999 70 18407762530347226490
3545911 37 18341612642429153376
474229 33 18335420175302954203
5104073 3 18337106765672668217
5283173 99 17677040245195950997
542803 24 15697999639091561418
59755656 215 18113900420714299059
7495541 125 18410295792147004606
90127 26 18409170982587037328

> <PUBCHEM_SHAPE_MULTIPOLES>
385.96
14.32
1.76
0.94
2.88
0.18
-0.11
-1.08
-0.97
-1.28
0.04
0.44
0.08
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.334

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$