67140
  -OEChem-09222613563D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8335    0.0136    0.0798 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.2550   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    1.3577    0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -1.1299    0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -0.0041   -0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.0004    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    0.0083    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.1926   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.1879    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    1.1965   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -1.1840    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    1.1670    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.1751   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.1323   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -2.1310    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.1347   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -2.1223    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.6197    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    0.9087    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.9141   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.6132   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638   -0.9217   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -1.9324    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    0.4293   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 -0.15
11 -0.15
12 0.37
13 0.37
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.68
24 0.5
3 -0.65
4 -0.65
5 -0.84
6 0.1
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001064400000001

> <PUBCHEM_MMFF94_ENERGY>
38.6243

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187078442970240482
10219947 1 18113336405613593893
11132069 177 18341045242309319361
11543360 7 16630232706063487405
11806522 49 18267577091181101159
12032990 46 18410860983730651403
12932764 1 18260827077069793868
13296908 3 17846502530012245647
13705890 14 16845576421939231670
13760787 5 17894633638707169047
14144814 61 18335419075632668307
14325111 11 18411135844346820089
14993402 34 18187367653040704327
15775835 57 18334860515294085472
16945 1 17967535691918896677
18186145 218 18411982442398703973
190213 19 17203609272300074449
19026448 4 16773795887683197939
19026448 5 16271932618505180921
193761 8 17543907910680285177
19422 9 18409448085434642571
20281475 54 18113058246457306331
20645476 183 17604727671338786230
23402539 116 18342447132530042324
23463225 33 18261107431197248842
23559900 14 18273500057398743612
2748010 2 17974855274032304211
4990 188 18130797736968582814
57812782 119 17418372489123357785

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
6.85
1.48
0.83
1.07
0.06
0.15
0
0.16
0.32
-0.11
-0.47
-0.08
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.62

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$