3014261
  -OEChem-04262404173D

 29 29  0     0  0  0  0  0  0999 V2000
    0.7963    2.2694    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    2.2843   -0.5355 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3028    3.4021   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -3.6206    0.0953 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1701   -2.5172   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    2.3222   -0.2214 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9561   -2.5437   -0.0944 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.1423    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.1905   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.1159    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -0.2534    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    1.0939    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -1.3213    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.0986   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.3165    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -0.3425   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.1066   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.6988    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.0315    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    0.6899   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -1.0676   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    0.6365    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.1255    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.2517    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.5302   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -1.2411   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -0.3847   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.1063   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    2.1320    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
8
7
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.14
12 0.08
13 -0.15
14 0.13
15 0.13
17 -0.15
2 -0.52
24 0.15
28 0.15
29 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002DFE7500000002

> <PUBCHEM_MMFF94_ENERGY>
47.87

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18261958577999450556
116883 192 18267858569872328903
12173636 292 18193548974490010732
12553582 1 18264762332291862482
14508225 48 18339352097307751493
14790565 3 18268156348693744745
15042514 8 18408888421120815859
15669948 3 18334851689299900634
16945 1 18338220622612252323
17539 30 18341039809091424095
18785283 64 17184197141098387785
193761 8 18193828460918053097
19591789 44 18123751946341322867
20645476 183 18188773834013052372
20645477 56 18338239263208452432
20645477 70 16823882250376185031
20871998 22 18052254295468427282
20871999 31 18411417315223690462
21426921 1 18410296913154528910
21524375 3 17898852348959282832
22620623 9 18201718461663666318
2334 1 17905034099725327547
23419403 2 17417233472222922096
23557571 272 18271815631360062836
23559900 14 18272086038670379234
2748010 2 18051110777832355809
3071541 250 17975698607935260915
394222 165 17464816775088013144
458136 41 17764596417130395409
559249 180 18190459364660759826
573450 72 18260818273362842082
58779409 8 18337382743296818445
6049 1 17988637541123768432
68521 5 18409729603208181782
7364860 26 17257367977922099907
81228 2 18339069501618740195

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.93
3.54
0.8
11.96
0.37
0.01
0.84
2.46
-4.99
0.23
0.53
-0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.963

> <PUBCHEM_SHAPE_VOLUME>
178

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$