4962538
  -OEChem-04192407313D

 22 23  0     0  0  0  0  0  0999 V2000
    3.7070   -1.3629   -0.9001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.1123    0.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -1.1069    0.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    1.2867   -0.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    0.7062    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.0060    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.6828    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    0.0898    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    1.4129   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -1.4270   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.6563   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -0.7385   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.0600   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    2.0694    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.0148    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -0.7404    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    2.4955   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -2.5111   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    1.1643   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -1.2993   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    2.1543   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.3677   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962538

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
5
8
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 0.38
14 0.27
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.37
22 0.37
3 -0.57
4 -0.8
5 -0.15
6 0.01
7 0.23
8 0.24
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
3 2 3 6 cation
5 2 3 5 6 7 rings
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
004BB8EA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.0094

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18409175406672306180
11206711 2 18336248107721862301
11769659 78 16486960834757990735
12032990 46 18342739641404538195
12186901 62 18335423422313664799
12932764 1 17313378998468711628
13296908 3 17774996907943864090
14325111 11 18408601457070217256
14993402 34 17821444660089070671
15775835 57 17530964683273666132
16945 1 18337938057093630555
18186145 218 17967249788962727286
200 152 17346598547895545606
20201158 50 17988366970831917990
20279233 1 17774994709221412378
20281407 28 17775566467830997730
20281475 54 18060423546640719679
20361792 2 15267340712895299856
20645476 183 17894349985982118474
20645477 70 17561082488691618694
20653085 51 18260275122274900448
22485316 2 17489582376876224126
23402539 116 18335692854587173140
23403322 49 17844817988458386742
23552423 10 18189044296525207603
23559900 14 18343297059941060400
2748010 2 17977087287295575859
42 15 10952056653953837644
7364860 26 18054504974322528728
93112 12 18410015416455107534
9882013 296 7853273333604201214

> <PUBCHEM_SHAPE_MULTIPOLES>
256.44
6.93
1.51
0.9
2.64
0.1
-0.02
0.57
2.22
-0.06
0.2
0.48
0.02
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.98

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$