16667397
  -OEChem-04262416523D

 37 39  0     0  0  0  0  0  0999 V2000
    2.1313    0.7974   -2.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -1.5481    1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    0.9943    0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -1.3553   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.4926   -0.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -0.9014   -0.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.5006   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.2036    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.3130   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -0.8564    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    1.2227   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -0.2179    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -0.4713   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.1841    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.2204   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    0.5080    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.4217    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748    0.1514    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.6782   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -1.0836   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -1.9810   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    1.9715    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589    2.8725    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.7688   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    1.7707   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.7644    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.7202    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    1.7758   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.5253    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    1.3194    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.3603   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -2.8780   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    2.5800   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    1.4947   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3274    2.2909    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    3.3606    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935    3.6421   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16667397

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
14 -0.05
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 0.54
21 -0.14
22 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00FE530500000001

> <PUBCHEM_MMFF94_ENERGY>
65.3552

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410582760861693073
10498660 4 17846503616681156681
10688039 33 15719663312694084350
10912923 1 18187078489988365018
12107183 9 17831008036044331722
12236239 1 18335417976332199442
12596602 18 18408323297850379624
12616971 3 17894915139348136604
12730499 353 15913335718969504798
13073987 5 18410856551625348771
13167372 99 18335420149596389096
14251764 18 18186523207321700229
14341114 176 15791733010002625004
14341114 328 18260264174588022018
14849402 71 17750805530994799444
15238133 3 18408890633271715564
15348495 7 15140973884480890861
15788980 27 14634864275520922314
16079462 125 17203603791863821632
17980427 23 18334579057618771941
19489759 90 18202282537188727663
200 152 17749096829167406262
20281389 69 18343864420050506273
20511986 3 18334846221442776105
21033648 29 15985097509518851099
21033650 10 18198088943947747316
21065198 48 18335134284957419147
21623969 137 16153425051908487418
221357 26 14261636110081709410
23081809 10 18334290985414005810
23557571 272 17703800248632383612
23559900 14 17703243822818792014
23569914 152 14758752598547925277
26918003 58 16298102107442410250
300161 21 18412260614904000219
312425 54 16008758978912272169
3472631 163 18272371975010704837
34797466 226 17417540244995082796
3633792 109 17604412047668078799
465052 167 14273449276581043536
5104073 3 17313386798514606152
542803 24 18408041831490119686
5758199 1 17968376853607709760
6327066 14 18267863883871201981
9849439 229 17697330516932729465

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
17.21
1.99
1.33
3.7
0.7
0.11
8.85
-2.37
4.24
0.01
-1.58
-0.01
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.696

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$