803
  -OEChem-09272320583D

 24 25  0     0  0  0  0  0  0999 V2000
    1.8264   -0.0222    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.6546    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -0.3307   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.0056    0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    0.7690   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.0863   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.7143    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.3667   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    2.0487   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.4693   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    0.1991    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -1.9986   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.1755    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.0012    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.3650   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.4959   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.1912   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    2.9864   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    2.8055    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -2.1256   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.8392    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -3.0646   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -1.6078    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -0.8741    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
803

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
17
21
14
12
13
11
16
15
19
8
6
5
9
7
10
20
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.51
15 0.72
18 0.15
19 0.27
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.03
5 -0.18
7 -0.15
8 0.24
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000032300000001

> <PUBCHEM_MMFF94_ENERGY>
23.7927

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.756

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18407758144547196846
11132069 177 18343864415750257383
11578080 2 17678150841586153308
12119455 92 16630526198569533125
12236239 1 17822298976529319454
12251169 10 17989485259681821184
13024252 1 15430321300280168613
13296908 3 18336256946316235757
13581323 91 18412546500580008902
15375462 189 18040714774837276610
15653759 3 17917710197388267698
16752209 62 18262502733291522111
16945 1 18341059562147022117
17804303 29 18272656761480605329
18186145 218 12324233941171653388
19049666 15 17415571917106579516
19422 9 18041282071767086538
200 152 16370720414077532248
20281407 28 18343306963529087254
20361792 2 17676480683248669101
20510252 161 18129665192642202001
20871998 184 18272932713118837279
21650355 55 18412538816936569193
22112679 90 18263382380932463861
22959321 94 18408884048796570498
2297311 6 18200609042015654932
23175994 123 16773805766377095272
232386 152 18337961198103192935
23402539 116 18202275897633297597
23463225 33 18408608075641265751
23559900 14 18271811164578237958
2838139 119 14404074457400323363
43471831 8 18335701577080916451
449060 23 18408042918222405766
465052 167 18116449218281329115
474 4 17315651844218805812
7364860 26 18053386779544674005
77492 1 17822019691864733892
90316 7 18408605825173783181

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
7.09
1.78
0.96
5.12
0.35
0.08
-2.87
0.87
-1.51
-0.08
0.73
-0.07
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.82

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$