5369129
  -OEChem-05042407423D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.6099    1.4076   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.7194    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    2.7792   -0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.2473    0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9237   -0.9808    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.6533    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.0667   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.5979    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.1628    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    1.6880   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.0014    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.6657   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.5194    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -2.6952   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -0.8190   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.3662    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539   -0.3031   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.4642    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.2758   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.8188    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.1174   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    0.8314    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.3826    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -1.1027   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    1.0444    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -1.3445   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    0.7678    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -3.2662   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -3.4000   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -2.2534   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -0.4234   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5369129

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.71
11 0.03
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.15
17 -0.15
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
4 0.42
5 0.14
6 -0.06
7 -0.29
8 -0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 5 6 8 10 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051ED2900000001

> <PUBCHEM_MMFF94_ENERGY>
47.4189

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18335708230010930289
10912923 1 17530683204297432784
11056379 131 18408045113087843943
11287383 113 18343302591705924376
11370993 144 17560536014148374459
11796584 16 18267867173552321998
12236239 1 17095525080134634232
12390115 104 18125446307104206673
12616971 3 16515689914098320052
12916754 54 18270685375918746609
13167823 11 18260261924304851050
13675066 3 18060134358192609976
13760787 5 15719395019072198316
14386348 63 18060142028772144022
14508225 48 18264194972303353037
15961568 22 18042685186334278988
17844677 252 18411423921020886032
18186145 218 18201722816981836104
18785283 64 17771895302139431912
19026448 4 18201718440431357592
19433438 28 18342454863645248568
19489759 90 18260545619357283538
1986462 14 18410013221410282036
200 152 15574708110171219439
20300324 65 18187366544954979057
20645477 56 18337111151404196697
20645477 70 17131834210249250942
21033648 29 17703776008016554000
21065201 7 18409445860878927802
21426921 1 18408039602839949477
22943178 12 18202559570963253088
2297311 6 18411992363820416069
23175994 123 17489870435969533569
23402539 116 17967529086217101398
23557571 272 18340775866113193268
23559900 14 18270400465405990446
26918003 58 17632579335988787914
3268164 11 18186513311110194319
3545911 37 18339925913533725360
4214541 1 18411982442504095048
4990 188 18341335509579911506
5104073 3 18201999898365538338
5281201 14 18272375278367920116
542803 24 17385447600945688612
573450 72 18041267790810910712
602551 16 18409166649413649354
7495541 125 18202002166308463784
77779 3 18411138022211698256

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.28
2
0.97
7.54
0.01
-0.02
-2.43
-0.33
-4.13
-0.44
0.81
-0.01
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.836

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$