91649
  -OEChem-05112411353D

 31 31  0     0  0  0  0  0  0999 V2000
   -3.5716    1.4131    1.0887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.7754   -0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    1.4276   -1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -0.5955    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -1.7064    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -2.5752    0.0019 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2676   -0.4880   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.3259    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.3439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4431    0.3362    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -0.4773    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.0894    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485    1.2378    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    1.1373   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.4564   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.8663   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -0.9033   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -1.4431    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.8530    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    1.4991   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    2.0375    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.6991    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.6533    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    1.6118   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    1.9186   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.4805   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.3338   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    1.9226   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -2.2387    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -2.9211    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -0.0951    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
91649

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.34
11 0.57
12 0.12
15 -0.14
16 -0.15
17 0.13
18 -0.15
19 -0.15
2 -0.34
20 1.16
27 0.37
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.4
4 -0.68
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
3 10 13 14 hydrophobe
6 12 15 16 17 18 19 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>
2

> <PUBCHEM_CONFORMER_ID>
0001660100000001

> <PUBCHEM_MMFF94_ENERGY>
63.9445

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113896039936957869
10319926 262 18341313541107172874
10498660 4 18409726244786537812
10608611 8 18342453747054082104
10616163 171 18411420613658931526
10646746 165 18341892983344457448
11132069 177 18333448716299000156
11405975 8 18338798906052919346
11595378 159 17968078820878218584
12107183 9 17757826728670431506
12173636 292 18339637850050737788
12236239 1 17676487267428291270
12390115 104 18058184829804132513
12403259 415 18131350843368710000
12596602 18 16950287350995878624
13167823 11 18334010580148175402
14289901 80 18333454235700987376
14790565 3 18053389799403016833
15042514 8 18193841667906026171
15196674 1 18410573990100591626
15239154 128 18410857659652876144
15536298 74 18411982421419850006
17349148 13 17822009852163288750
18186145 218 18060143115731322352
200 152 16774077354317913386
20510252 161 18343021094631950211
20645477 56 18410295765849900965
20645477 70 16773528702811755086
21267235 1 18408895052872249322
2297311 6 18270132312763678398
23175994 123 16917074381675168184
23366157 5 18042973060490259882
23402539 116 18342169016513546199
23557571 272 18271821137096718796
23559900 14 18199186196834494166
3268164 11 18342450478188305383
350125 39 18410580621477680529
3545911 37 18410857633703418980
4214541 1 18410855443343918504
474 4 17096094731044380188
4990 188 18059866047670541454
5104073 3 18411416203075263226
559249 180 18335978667565794482
573450 72 18260536823591367706
633830 44 16200164187604313026
77779 3 18411139130392472814
9709674 26 18411144636483056790

> <PUBCHEM_SHAPE_MULTIPOLES>
356.33
10.36
2.24
0.84
8.39
0.06
-0.01
1.18
-0.03
-2.17
0.01
0.55
0.33
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.168

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$