12998164
  -OEChem-05072404153D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.4906    0.0497    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    0.9020    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -2.0140    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.0864   -1.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.2973   -0.7081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1003    0.2989    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.2581   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.3128   -0.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2886   -1.7504   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.7932    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.5435   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.5761    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.2885    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.7702   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.7193    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.2499   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.3869   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.1589    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -1.3919   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.5140   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    2.3539   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.3847    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.9134   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -0.4642   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7697   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    0.9181    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.4348    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12998164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
17
16
14
6
8
15
13
9
5
19
12
1
11
20
10
18
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.18
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
2 -0.57
20 0.06
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.5
3 -0.63
4 -0.99
5 0.2
7 -0.14
8 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 13 anion
5 3 5 7 9 10 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00C6561400000003

> <PUBCHEM_MMFF94_ENERGY>
34.4808

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334571343746497420
10465860 228 18201447917309982946
10498660 4 15338565916812611761
10980938 120 18408878551607482454
11471102 20 18409725145121617564
11471102 22 18187367605832954674
11543360 7 15266774545953526600
11769659 78 11097840900648917958
12236239 1 17918268753379122607
12251169 10 18259704514341932266
12390115 104 17832718146705516316
12500047 106 15647596888050479047
13581323 91 15357697500207567947
13583140 156 16299204934996020012
13922767 16 18410007732626817504
14289901 80 16081088190443709060
15219456 202 17968087595290299029
15309172 13 18408600383333778454
15375358 24 17967810523045326661
15653759 3 16950279598511226781
15775835 57 18059856185655522201
15906896 17 17913765295850397830
16945 1 18408598141709042102
1813 80 17556312656995653750
18186145 218 18413669132233043252
19049666 15 17387681709446203431
200 152 18340757239567959463
20157964 124 18268425734259910229
20279233 1 17458063751190807763
204376 136 18337391646779762518
20645477 70 18263350426291340103
21524375 3 18271803583428405238
21730867 7 18261115157695584738
22854114 111 18409167714095754420
22854114 59 18334576854084082025
23048698 100 18202003192541890251
23184049 59 18335136501366012268
23402539 116 16630519648828899892
23557571 272 15123217896794047651
23559900 14 16226318206364884274
26918003 58 17967531268213559769
276578 36 18341335565176999090
2838139 119 15768346496807443976
474 4 18341612650275367560
633830 44 18272938249500649340
7364860 26 18130230337545438126
77492 1 17917985083658370999

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
7.67
1.6
1.06
4.62
0.27
0.07
-2.63
1.82
-1.28
-0.07
0.98
-0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.171

> <PUBCHEM_SHAPE_VOLUME>
160.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$