448671
  -OEChem-04192413333D

 30 30  0     1  0  0  0  0  0999 V2000
   -5.6507    0.2721    0.6437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    0.0000    0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.9794    0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -1.4242    0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    2.2717   -0.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.0381   -0.1651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884   -0.0832   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.1933    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -1.2370   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -0.1205   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.0088   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -1.3210   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -0.2521    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.3253    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.9093   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568    0.7380   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.0021   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.8436    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    1.1113    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.6467    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -1.2245   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -1.3686   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -2.1331   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -2.2672   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    0.4023    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    3.0786   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    2.3926   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5394    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.2299    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -0.3402   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448671

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
32
36
28
16
38
20
7
18
31
34
39
35
26
21
12
17
14
1
23
19
22
37
4
6
33
24
13
30
29
2
5
15
27
25
9
8
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.41
10 -0.14
11 0.41
12 0.16
13 0.48
14 0.14
18 0.36
2 -0.9
24 0.15
25 0.18
26 0.4
27 0.4
3 -0.62
4 -0.62
5 -0.9
6 0.27
7 0.41
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 5 donor
3 3 4 13 cation
3 3 5 11 cation
6 3 4 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006D89F00000003

> <PUBCHEM_MMFF94_ENERGY>
35.8662

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408599275569605366
10354089 29 18342462538572510259
12236239 1 17988922279737605271
12251169 10 18413110558919855151
13705890 14 15357696370989930162
13760787 5 18187080684964274596
14252887 29 18338239271650752506
15048467 5 17346874572912056024
15375462 189 18113610162629318346
15501101 241 18187361060339901124
15527383 91 18334577940526444957
17041 49 18342742939844690249
19050596 39 18343021125039638219
200 152 18271511079371233175
20279233 1 17603587417846185211
20645477 70 18189884353758630999
20871998 22 18267306435137357974
231179 274 13542463146407531250
23402539 116 17988917861007581085
23557571 272 14404898137622440903
26918003 58 18187086157037452795
2748010 2 17979899529123587110
33382 64 15792005620129927096
42 15 18186243922545909713
5104073 3 18339919436807426851

> <PUBCHEM_SHAPE_MULTIPOLES>
272.04
10.03
1.42
0.94
7.4
0.33
-0.02
-0.36
-3.66
-0.64
0.29
0.45
-0.02
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.284

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$