67748378
  -OEChem-04242418013D

 26 29  0     0  0  0  0  0  0999 V2000
    0.3634    0.9760   -0.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.5967   -0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.3139    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.1829   -2.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -1.0997   -0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.1105    1.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.8103    0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.9124    1.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.8804   -0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.2017   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.0962    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.0496    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.1541   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    2.2358    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.6295   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.4995    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.6780   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -1.5181   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.6184    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    3.0541    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.9863   -2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    1.0564    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -0.9159   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.8186    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -3.2544   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -3.4631   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67748378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.3
10 0.11
11 0.11
12 0.23
13 0.23
14 0.04
15 0.04
16 0.16
17 0.16
18 0.72
19 0.47
2 0.3
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.57
4 -0.57
5 -0.57
6 -0.57
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 9 donor
3 1 3 14 cation
3 2 4 15 cation
3 2 6 11 cation
3 6 8 19 cation
4 5 7 9 18 cation
5 1 3 10 12 14 rings
5 2 4 11 13 15 rings
6 5 7 10 12 16 18 rings
6 6 8 11 13 17 19 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>
0409C21A00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1402

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16081095891483607807
11471102 22 18411981377383847568
11582403 64 16025832323779592845
11796584 16 17024293155442967906
12202030 40 18040438784581255811
12236239 1 17274821393362140053
12363563 72 18265330612705541858
12553582 1 18272649009492157598
12596602 18 17131548452625974723
13140716 1 18054497274004732160
13296908 3 18334009463007915102
13538477 17 16773511195897406069
13583140 156 17917148429015102785
13965767 371 16483919478242473217
14115302 16 14056993975185911049
14252887 29 18413387623107681698
14386348 63 18040716973966189371
15375462 189 17703787028939253096
15422964 175 18409453544454035866
15635459 17 18333166163401789730
16945 1 18342169003596897988
1813 80 17917165900968605604
19049666 15 18042391461508588893
19141452 34 18114468972080339851
19862831 5 13479133509977815115
200 152 18201428212485286693
20645477 70 18337939169052427415
21427221 339 17273717389140557082
22112679 90 16845287293246741153
22445834 79 17918273164278938933
2255824 54 18200313367745577748
23526113 38 18116974633702653876
23557571 272 17313098653195351844
23559900 14 17168130227211559264
2748010 2 18055057780153520964
31174 14 18409734005581198265
3286 77 18336270123592248747
458136 41 18193847165595475300
474 4 17342923052180697456
6049 1 18113613495439654493
7097593 13 17775013344815562139
77492 1 17346596425849469989
81228 2 17976806602567285744
90316 7 16773801372541227481

> <PUBCHEM_SHAPE_MULTIPOLES>
346.18
7.37
1.96
1.46
0.93
0.26
-0.14
3.12
1.37
-2.38
-0.01
1.68
0
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.68

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$