11230748
  -OEChem-05102421173D

 31 33  0     0  0  0  0  0  0999 V2000
    5.6138    0.8096   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631    0.3464   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    1.0561    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -0.2122   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.0308    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.4238   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -1.2777    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.1092    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.2789   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.2204    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.8894   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.1355    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -1.1025    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    1.4064    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -1.0417    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.5020   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    0.2749   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.7388   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -3.8460    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    2.0698    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.2023   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -1.2356   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    3.1996    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    3.0495    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -2.1064    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.3365    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575   -1.9369    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    2.4629   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    1.7096   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -4.8281    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  3  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11230748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.14
18 0.54
19 -0.06
2 -0.57
20 -0.18
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.45
31 0.18
4 0.1
5 0.03
6 0.1
7 0.04
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 4 5 10 11 12 13 rings
6 9 14 15 16 17 18 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>
11

> <PUBCHEM_CONFORMER_ID>
00AB5E1C00000001

> <PUBCHEM_MMFF94_ENERGY>
68.225

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395623107492382
10616163 171 18339361976128566927
10693767 8 18059297548530431150
10967382 1 18410575072078870374
11471102 20 18411136926689089188
11578080 2 16952237717014314582
12107183 9 17693664710530925569
12236239 1 17775004579188094713
12592029 89 18410576188833892122
12644460 14 18336267851217192778
12730499 353 18409457994045728339
12788726 201 17274830087066992561
13009979 54 17486215504710559010
13140716 1 18267295607471810400
13533116 47 18343016645816107475
13836976 161 18334297591189712892
138480 1 18050568435048391074
13955234 65 18411699854994004018
14466204 15 18411411809292531728
14790565 3 18337678632448226484
15196674 1 18410575093263569508
15442244 35 18124316000027284849
15536298 74 18341896246981727127
15927050 60 18339359782017872926
17492 89 18339643331104773091
18335252 98 18335422396776927371
18681886 176 18339076111858641440
19591789 44 18267866279497134090
19784866 9 18413387631338842248
200 152 18131068255853038129
20600515 1 15936703592028033173
20645477 70 18201441324493271799
21054139 6 18199456835070627815
21267235 1 18411427223460054005
21421861 104 18043245734856571626
21524375 3 18200316640362561606
21709351 56 18337665412200753525
221490 88 18336554819678984499
23366157 5 18114467747386808642
23402539 116 18272646904393784125
23559900 14 18268423525797445883
239999 70 18201445757279290510
3071541 37 18408046195509292910
335352 9 18410856590717462876
33824 294 18409730642880398282
3421961 26 18266737970198404858
34934 24 18413385441090481711
350125 39 18337109068234450836
3545911 37 18409167718955185093
4072396 5 18336816538180173490
4214541 1 18410856573021050817
42630746 31 18341895177772227846
474 4 18408888468217704336
5104073 3 18263087622222826153
543358 83 18269278975876614401
58051976 378 18413671313981470983
59755656 215 18408888420951731492
6138700 20 18338803321743575102
633830 44 18271524303269673484
7364860 26 18339643335003789646
8272917 22 18411703157850052534
9709674 26 18408046195620426491
9999458 23 18409450310617995004

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
10.75
2.98
0.6
8.21
2.61
0
-3.68
0
-3.19
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.991

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$