64159676
  -OEChem-04262406263D

 30 31  0     1  0  0  0  0  0999 V2000
   -3.0831   -2.3619   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999    1.5968    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    1.4292   -0.2509 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2646   -0.1442    1.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560   -0.3642    0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.4738    0.3772 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7220   -0.3623   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.0322   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.1124   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    1.7746    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -1.1370    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.6941   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.0179    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.3656   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -1.3666    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    0.7525   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.9797    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    0.0800    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.2752    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.9640   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.6192   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -0.9699   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -2.1970   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    2.7556   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    1.9314    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -0.8761    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    0.8909   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -2.1922    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.5805   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.5261    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
64159676

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.06
11 0.57
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.13
2 -0.57
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.49
6 0.91
7 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
6 12 14 15 16 17 18 rings
6 5 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
03D2FFBC00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410301289567980677
11796584 16 11819532828367143096
12107183 9 17831009131387540834
12236239 1 18187080671905474343
12251169 10 18259988149924537381
12403814 3 18040716944555702069
12507560 40 18115022974687994413
12596602 18 17676207995717400880
12633257 1 17240207642027731720
12670546 177 11167939177945977298
13214271 11 18202563999354071399
13288520 33 10737282441792652379
13897977 58 18411140251125690557
13965767 371 17468492416922355429
14252887 29 16588019087761483818
14341114 176 18335425634169055050
14341114 328 18334296478650836136
15188451 53 16009328599265960681
15209294 21 18408603669009964646
17980427 23 18410857694097056861
1813 80 16443351919015715310
19050596 39 18113903775046138855
19862831 5 12247672760285774719
200 152 18114731754789692095
20645477 56 18202284701540709733
21065198 48 18334853930935459210
231179 274 16917347039432224642
23402539 116 18271518779767559895
23402655 69 12319469761478394459
23403322 49 11025796496402964345
23503953 91 18333732416042337821
23557571 272 17917435370963116879
23559900 14 18128833970546948926
26918003 58 16660366987139205585
2871803 45 10375861953294128237
2916195 48 17774712177941145152
3545911 37 18340773654210076598
465052 167 11026386921837548801
5104073 3 18260824938666529216
7097593 13 18115301172668422811
76465 3 12180426685482755249

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
10.84
1.77
0.99
3.06
0.23
0.08
-4.13
-3.55
-1.48
-0.05
0.53
-0.04
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.629

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$