11459678
  -OEChem-04242403153D

 30 32  0     0  0  0  0  0  0999 V2000
    5.6152    0.8030   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    0.3498   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -3.8128   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.0530    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.2158   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    0.0296    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.4267    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -1.2794    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.1091    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    2.2166    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.2837   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    0.8840   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1306    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    1.4068    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -1.1018    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    1.5036   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -1.0400    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    0.2773   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -2.7422    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    2.0682    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -2.2039    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    3.1963    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -1.2414   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    3.0441    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    2.3366    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -2.1061    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    2.4649   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583   -1.9347    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849    1.7027   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  3  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11459678

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 0.54
2 -0.57
20 0.49
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
4 -0.56
5 0.1
6 0.03
7 0.1
8 0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 10 15 16 17 18 19 rings
6 3 5 6 7 8 9 rings
6 5 6 11 12 13 14 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>
00AEDC5E00000001

> <PUBCHEM_MMFF94_ENERGY>
68.144

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395623118041878
10616163 171 18339643451115814103
10693767 8 18059297548509325654
10967382 1 18410856547008108260
11471102 20 18411136926694383420
11578080 2 16952236617476293550
12107183 9 17693946185512897985
12236239 1 17775004579188094705
12592029 89 18410575089316976610
12644460 14 18335986376235187890
12730499 353 18409457994050977107
12788726 201 17274830087077561561
13009979 54 17486215504721115002
13140716 1 18266732657513146824
13533116 47 18270959056067859083
13836976 161 18334297591179176388
138480 1 18050285860517867618
13955234 65 18411418380022574611
14466204 15 18411411804987034424
14790565 3 18337678628126904908
15196674 1 18410575106143203140
15442244 35 18124316000043102617
15536298 74 18341896246976419903
15927050 60 18339078307041168734
17492 89 18339361856117525939
18335252 98 18335422396776966395
18681886 176 18339357586824796096
19591789 44 18195808689685536730
19784866 9 18413106156356843848
200 152 18131349730835030025
20645477 70 18336543820072287643
21054139 6 18199175360109734919
21267235 1 18411427223765970125
21421861 104 17970625186554411354
21524375 3 18272374234384632814
21709351 56 18337665412206028277
221490 88 18336836298950649467
23366157 5 18114466647869899618
23402539 116 18200870785343155317
23559900 14 18268423525802733603
239999 70 18201445757279258022
3071541 37 18408046195504018158
335352 9 18410856590706945852
33824 294 18409730642817107746
3421961 26 18266739069710052122
34934 24 18413103966134857063
350125 39 18337109068239745084
3545911 37 18409167718955198093
4072396 5 18336816538174892242
4214541 1 18410856573021044321
42630746 31 18341895177740553350
474 4 18336549399176704952
4990 188 17988371437534452996
5104073 3 18262806147235637449
543358 83 18269278975876633897
58051976 378 18413671309697020711
59755656 215 18408887321440129708
6138700 20 18338803321738287358
633830 44 18271524303259130468
7364860 26 18339643334982677646
8272917 22 18411703162139725598
9709674 26 18408046195636231251
9999458 23 18409168835641297332

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
10.81
2.81
0.6
7.45
2.28
0
-3.69
0
-2.69
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.184

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$