5325
  -OEChem-09042101293D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.4009    2.2821    0.1007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    3.1820    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    2.7476   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.7512    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.4930    1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.8216   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -2.7175   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.8140   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.4558    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.0009   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.5319   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.7172    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.1737   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.6259    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.5280    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.4660   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.2538   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.7982    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.7198    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.0708    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.2573   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.9864    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.8006   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.3072   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -0.1095   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -2.6927    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -3.6081    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -3.0744    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -2.9787    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -3.3094   -1.1727 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 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  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
M  END
> <PUBCHEM_COMPOUND_CID>
5325

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.82
15 0.17
16 -0.15
17 0.16
18 0.14
19 0.42
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.4
3 -0.65
30 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000014CD00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1667

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18053370011949756230
12403259 327 14189311394874543911
12553582 1 18411140238082916483
12596599 1 18130804363876832243
14817 1 11606220107424304981
15375462 189 18336557078657351667
16752209 62 18123744254065588049
16945 1 18129384804381679857
17349148 13 17561092440753315735
17492 54 17390520940711793524
18186145 218 10809608304025637339
18522851 12 18337686247018657619
18981168 100 8717973365542339376
20291156 8 18412550937323728863
20361792 2 18411695512929325255
20645476 183 17758690940224829756
20645477 70 17836076046547422383
21475661 188 12174255075092831099
21731516 1 18411417289206109562
22445834 79 17985268723205567587
2255824 54 17904201777971019557
232386 152 18052246307362104050
23419403 2 15159999769046827968
23728640 28 17617644476006354515
238 59 17683522110516729595
49207404 50 10015030957952870359
598444 67 17482572792712344271
7364860 26 17768534142021195469
81228 2 18268695126628603249
90525 40 17904489501908640546

> <PUBCHEM_SHAPE_MULTIPOLES>
342.62
5.38
3.3
1.38
0.59
0.81
-0.1
-4.29
-0.17
-1.03
0.47
0.28
-0.09
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.229

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$