7058163
  -OEChem-05112409363D

 24 24  0     1  0  0  0  0  0999 V2000
    2.1057    3.2176   -0.3388 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   -2.6789    0.6753 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    1.4846   -0.0988 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.6384    1.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    0.5251    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.3299   -0.4555 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8203   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8188    0.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1372   -0.4601   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -1.4659   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.8683   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.5729    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.2008   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -1.1336    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1998    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -0.1274   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -1.8100   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -1.5443    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.3776    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -2.2766   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123   -0.7219   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -2.5004   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    1.6401   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    1.4899    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7058163

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
8
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.15
11 -0.15
12 0.91
13 0.08
14 0.08
15 0.08
19 0.45
2 -0.08
20 0.45
21 0.45
22 0.15
23 0.15
24 0.45
3 -0.9
4 -0.9
5 -0.53
6 -0.85
7 0.14
8 0.4
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006BB2F300000001

> <PUBCHEM_MMFF94_ENERGY>
34.7863

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411421709070270598
11357001 24 17614272265786650634
11471102 22 18187090571768012576
12202030 40 16805335382979027547
12251169 10 18410293631266849271
12553582 1 18119805816410968834
12696612 119 18411141324709265716
13140716 1 17975684310558747418
14144814 61 18413106151856375391
14787075 74 17190105354214326415
15375462 189 17824824443032969194
15442244 35 18339358552669769262
15775835 57 18202292411149651801
16945 1 18335133237248766326
17357990 137 17844832341674320832
17841504 4 18334576819486992795
192875 21 18128803167331671157
200 152 18201142339615312495
201361 129 18339368568871431932
20559304 39 18341613767035306324
20671657 1 18338239374909036518
21041028 32 18119528735343258504
21061003 4 18114461145937522854
21524375 3 17983021334244616020
21665062 11 18267039283391633664
22445834 79 18411697707562895142
2255824 54 18337111275952570974
23557571 272 14979955917215003839
2748010 2 16830931726301195134
305870 269 18337954622577210996
3091708 16 9935173321084782928
4175511 71 18266469706619568318
474 4 18193272125187809264
6992083 37 18199750232681093431
7097593 13 18411140207891194074
7364860 26 18339360872416371956
81228 2 17469611702636798564

> <PUBCHEM_SHAPE_MULTIPOLES>
309.98
6.18
3.21
1.08
2.76
1.71
-0.3
-2.03
-1.29
-3.69
-0.03
0.6
-0.02
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.154

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$