122155872
  -OEChem-06192423263D

 31 33  0     0  0  0  0  0  0999 V2000
    4.1434   -1.3160   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.4600    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.2416    0.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.7784    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6568   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    0.9981    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -1.4897    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.3824   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    0.9601    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    1.6762    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.3666   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    1.3346    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -0.2848    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.9710   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890    0.3590   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    1.0052   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.0575   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -1.8100   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.5055    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    1.7435   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.3805    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -1.4336    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -2.3555    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    2.7384    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -2.4054   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275    2.3694    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -1.7143   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348    0.6440   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.8889    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.9949   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.1955   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122155872

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.3
2 0.05
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
4 -0.33
5 0.26
6 0.48
7 0.3
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 cation
5 2 4 8 9 10 rings
6 2 3 4 5 6 7 rings
6 8 9 11 12 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
0747F36000000003

> <PUBCHEM_MMFF94_ENERGY>
36.578

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18114177506650833501
10498660 4 18409445869284622716
11132069 177 18341322331939668219
12119455 92 14129052638517559008
12236239 1 18187082853680133140
12390115 104 17773049570468885521
12670546 177 18412548712694005436
13221675 6 18342451530523955163
13583140 156 15647054927497011296
13760787 19 18409728456641681363
13760787 5 18260827072806442659
14528608 73 18336266825089254476
14790565 3 18054517902664927713
15048467 5 17967810540278171133
15196674 1 18411417297706236930
15242433 33 18411138034653475543
15536298 74 18130218371497493640
16945 1 18269539573365523849
17804303 29 18130785689870270841
17834072 33 18412544335953570900
18186145 218 17821726118155119138
19422 9 18341896247276963874
200 152 18060133250212308441
204376 136 16515688866078807842
20645477 70 18340770343297128894
20871999 31 18412262865150371797
21267235 1 18341617049039316271
221490 88 18194402414587827115
23175994 123 15913329108798363507
23366157 5 18045224834333590322
23402539 116 18341608231165190942
23402655 69 18411417289158610844
23559900 14 18056475041661854134
2748010 2 17907287007519379347
2871803 45 18408879620606076087
296302 2 17385722491426285203
3004659 81 18409731721497457838
3312278 4 18412824673096082193
34797466 226 17417817300345139124
4463277 17 18411702093489265441
474 4 17531535377311741004
4990 188 17988929959429157588
5104073 3 18411417293411277114
537710 114 18411139143082351840
57096353 35 18410851079303783222
633830 44 17967814916517562050
67856867 119 18335693945667005170
77779 3 18411418397207243722
9709674 26 18412550885779158470

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.89
1.76
0.77
4.62
0.17
0.04
-1.28
2.75
-0.11
-0.07
0.31
-0.03
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.328

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
