70698658
  -OEChem-04262401503D

 27 29  0     0  0  0  0  0  0999 V2000
    1.6635    2.3721    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.8582    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.8341    0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -1.9752    0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    0.0937    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.5081   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -0.6259    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.8648    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5109    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.1302    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -2.0835    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.4634   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.2795   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    0.4002   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -1.0370   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    0.3263   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    0.6623    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9367    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -3.0193    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    2.8140    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -2.5284   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    2.3352   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.3843   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    0.7433   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    1.2392   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -1.7697   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    0.6457   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.18
11 0.04
12 -0.15
13 -0.15
15 -0.15
16 -0.15
19 0.15
2 0.33
20 0.37
21 0.15
22 0.15
26 0.15
27 0.15
3 -0.55
4 -0.57
5 -0.24
6 -0.02
7 0.05
8 0.12
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0436C6A200000001

> <PUBCHEM_MMFF94_ENERGY>
30.7501

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335975415531467042
10411042 1 15600044544059088192
10608611 8 18409440389059164773
10967382 1 18410853244025413315
10980938 120 18337952294462122578
11132069 177 18410849941416965970
11471102 20 18410285887662256791
11806522 49 18410852204769986759
12251169 10 18341898476665592977
13140716 1 18267300009449344081
13221675 6 18411980256344629343
14144814 61 18411979122689495699
15196674 1 18410573963708295682
15375462 189 18334295327478112979
15442244 35 18195807353977023155
15536298 74 18200591522438177688
16945 1 18411694361941445209
193761 8 17762054745678552242
200 152 18131339835399074911
20201158 50 18409444774178452659
21267235 1 18411144618917857779
21501502 16 18266176132488051691
221490 88 18265057010045110803
2334 1 18122903402315877937
23402539 116 18342733023266156198
23402655 69 18340475665764718533
23463225 33 18336260137645806810
23559900 14 18123744258561262234
2748010 2 18121778601815012137
3312278 4 18411702067207615897
335352 9 18050566244540437957
34934 24 18339069402739500899
4990 188 17988370295262913470
5104073 3 18410291372187989979
528886 8 18411411808759209810
537710 114 18409170991403786092
53812653 166 18341887498296680824
57096353 35 18410007749664392287
7364860 26 18270958067423826593
8809292 202 18188211013109441635

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
6.56
2.15
0.69
0.21
0.14
-0.07
-0.01
-1.07
0.2
0.14
0.3
0.02
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.158

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$