3878
  -OEChem-04262417143D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.0017    2.2965   -0.1127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.7166   -0.0594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.0193    1.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -0.0380   -0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -0.4162   -2.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.1627    1.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    0.3371    0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.3938    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.2067    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    0.6751    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -1.6959    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.2158   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.4419    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.9291    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8603    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.1451    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.5423    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -2.9430    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -1.0612    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4197   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.0995   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    0.4782    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    0.3309   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 0.41
13 0.18
14 -0.15
15 -0.15
16 0.72
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.31
4 -0.62
5 -0.9
6 -0.31
7 -0.9
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00000F2600000001

> <PUBCHEM_MMFF94_ENERGY>
59.2673

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410578362076832981
12119455 92 17418086611863197630
12236239 1 17530682125701426739
124424 183 17988922249910282586
12500047 106 18411976957799358915
13214271 11 18272929444743832717
13538477 17 17967816050372837571
13581323 91 18333730234214821202
14115302 16 17386850697942004195
15219456 202 17917999355829537686
15375358 24 18131914836545529349
15775835 57 18113618950137550633
16945 1 18409451375648519169
17846911 113 18337951199651695889
18175812 5 17988922314033975080
18186145 218 18059308551829635555
19049666 15 17844823485478084671
200 152 15864064412295054819
20201158 50 17632864104931068791
20279233 1 17917715703441577455
20344682 1 17846778515957669485
20510252 161 18341334405530801673
20645477 56 18410578366493074177
20645477 70 16773522057632256334
22112679 90 17822582684641162837
22802520 49 17985850141407767623
232386 152 18188212125336977543
23402539 116 18341041965106795893
23557571 272 18343028812619569957
23559900 14 18341899546175993678
2748010 2 18266734869653652969
350125 39 17688315581998152249
474 4 16734966767988122788
7364860 26 18124876750715428995
77492 1 17458345259983957363
81228 2 18268733639790153193

> <PUBCHEM_SHAPE_MULTIPOLES>
308.11
6.91
1.76
1.19
2.66
0.27
-0.44
1.33
0.84
-2.17
0.08
0.94
-0.09
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.01

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$