69571957
  -OEChem-04182411193D

 23 23  0     1  0  0  0  0  0999 V2000
    1.4479   -1.3539    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    1.0850   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.8132    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.3047    0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -0.0691   -0.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.3222    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -2.0081   -0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.0201   -0.6068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924    0.6039   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -1.1800    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    2.0453    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.3355   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    0.4018    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.2564   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.0190    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -0.8614   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -1.9107   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -2.0243   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384   -0.3230    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    1.0324   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    1.0222    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.8339   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.8308    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69571957

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
17
6
23
25
11
26
4
5
29
22
7
3
12
21
19
28
14
30
16
8
27
10
13
24
9
18
2
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
11 0.6
12 0.3
13 0.3
15 0.06
2 -0.7
22 0.37
23 0.37
3 -0.66
4 -0.54
5 -0.21
6 -0.06
7 -0.8
8 0.37
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 7 donor
3 2 3 11 cation
3 3 5 9 cation
5 2 3 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0425957500000001

> <PUBCHEM_MMFF94_ENERGY>
28.7733

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411135878569492853
12932764 1 18408325501590712333
14144814 61 18343586261289558317
14251717 144 18336255834020127815
15375462 189 18188208693489491618
15442244 35 18269841930299355593
15501101 241 18260829319027047852
161256 15 18334573521231944396
16945 1 18338518663404748828
20279233 1 17095513037600250155
20645477 70 18408595972930048815
20653091 64 18411419496967070856
20871998 22 18197783198174189630
21524375 3 17767679829976504596
23598291 2 18342457041341451615
3248919 1 17385723651299628757
581208 293 18262231239323084509
7364860 26 18343020016790343792

> <PUBCHEM_SHAPE_MULTIPOLES>
231.78
5.8
1.97
0.87
6.18
0.05
-0.11
-1.26
-0.28
-1.62
-0.06
0.11
-0.24
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.451

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$