5343
  -OEChem-05072410373D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.7013    2.2800    0.1433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    3.1721    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    2.7341   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    1.8057    1.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    0.8939   -0.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.3613   -0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -2.8207   -0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.7822   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.6936    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4135    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -0.0458   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.4771    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -0.7832    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.2425   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -1.6110   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -1.4841    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.1635   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -2.7962    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.0104   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.8223    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.0387    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.2202   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -0.6033    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.0603    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.8794   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -3.4901    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -2.6615    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -3.2545    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.3883   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.7248   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.9377   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -3.0894    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -3.4221   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
26
11
27
2
18
7
21
4
10
3
28
25
14
6
16
12
22
9
20
8
5
24
31
17
19
13
29
30
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.17
17 0.48
18 0.14
19 0.14
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
32 0.4
33 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
3 5 6 17 cation
6 5 6 9 12 16 17 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000014DF00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9572

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 16988580012597442143
11578080 2 18190720025403326796
12403259 327 14189028850503698047
12553582 1 18411699911145005067
12596599 1 18059584623600844859
14115302 16 18046046182187578444
14787075 74 18122913293995215708
15276787 5 14692302724068970351
15375462 189 18335988626951076987
16752209 62 18126841599806386489
16945 1 18201436913804412609
17349148 13 17676206841304536810
17492 54 16590567927160147398
18522851 12 18409737252687490859
20291156 8 18341053012015992431
20361792 2 18339912809793980463
20645476 183 17831308194144610092
20645477 70 17836634602786203735
21731516 1 18411974758707349747
232386 152 18054211156031276402
23419403 2 14872890890391947665
23557571 272 17988353755454619816
23598288 3 18118412747683040417
23598291 2 17609510327986659560
23728640 28 17690821381661177667
238 59 17610614594064390387
49207404 50 9870355044764086287
7364860 26 17696752538365907969
81228 2 18196912427846300121
90525 40 17976541611204772777

> <PUBCHEM_SHAPE_MULTIPOLES>
363.2
5.88
3.17
1.62
0.36
0.6
-0.27
-3.76
-1.42
-1.33
0.66
0.99
-0.24
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.026

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$