8445
  -OEChem-04262413143D

 21 21  0     0  0  0  0  0  0999 V2000
    2.2962   -0.0514    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -2.3934   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.2601    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -1.1117    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.0364   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.9999    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.4083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.2965   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.8946   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    2.3953   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    2.2317   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -0.4496    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    1.3047    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    0.3797   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -3.2213    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.4811    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    1.7552    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.7545   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.9167    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8445

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
17 0.4
18 0.4
2 -0.9
3 -0.14
4 0.1
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000020FD00000003

> <PUBCHEM_MMFF94_ENERGY>
44.2203

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334577949311486849
12897270 3 18410575050398461621
13380535 76 18408319995168526947
14325111 11 18410575106143411008
161256 15 18194690262958342927
16945 1 18410575063388812933
193761 8 17906453216701574597
20645476 183 17750813214527118198
20871998 184 17911809277396147750
21040471 1 18338797939215499652
23235685 24 18409443704546992521
23402655 69 18268131090950523629
23552423 10 18120096082847461679
241688 4 17472981696732330035
2748010 2 18122062267399279469
29004967 10 18261401009607999585
369184 2 17894622690856708440
5084963 1 18202283576343804064
528862 383 18261385598906807811
528886 8 18411132571528993097

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.92
1.84
0.6
0.04
0.85
0
-1.42
0
-0.42
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.239

> <PUBCHEM_SHAPE_VOLUME>
113.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$