5284626
  -OEChem-04252422183D

 18 19  0     1  0  0  0  0  0999 V2000
   -0.1419   -3.0386   -0.0522 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    1.3593   -0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.5091   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.8789    0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.6793    0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.9221   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.3953   -0.4540 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1995   -1.2822    0.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4764    1.0303   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    0.4012    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    0.7119    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -0.5049   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.1831    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    2.3343    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    0.9745    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -3.5668    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.3232   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.9187   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284626

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 0.55
11 0.6
14 0.4
15 0.06
16 0.18
17 0.4
18 0.4
2 -0.5
3 -0.7
4 -0.7
5 -0.66
6 -0.85
7 0.31
8 0.48
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 6 donor
3 3 5 11 cation
4 2 4 6 10 cation
5 3 5 7 9 11 rings
6 2 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0050A31200000003

> <PUBCHEM_MMFF94_ENERGY>
30.1184

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.618

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10151342731069043007
14325111 11 18410293601302447820
16945 1 18339079422676636872
18185500 45 18195801860745402475
193761 8 17617940231823020916
20871998 184 17984148337773333550
21040471 1 18410572915936729016
23235685 24 18409162229448982056
23552423 10 18122626050560532007
241688 4 16609414187545977203
2748010 2 18337111172335233662
5084963 1 18202845430874732649
528862 383 18188765037740792698
528886 8 18410287012759188977
7364860 26 17981603771355641078

> <PUBCHEM_SHAPE_MULTIPOLES>
205.32
3.19
2.52
0.63
0.69
2.32
0.01
-1.58
-0.01
0.02
-0.02
-0.03
0.07
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.905

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$