12834
  -OEChem-04232422153D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.0419   -2.4084   -0.0617 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    2.3306    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.6903    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.3026    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.5500    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.8294   -0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4283    0.1134    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    1.2499   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    1.9176    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.3033   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -1.1436    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    1.1920   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -1.2167   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -0.0655   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.2589    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.1574    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.4254   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    2.6354    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    3.2898   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -0.0926   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    0.9779   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.8932   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -2.0511    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.0875   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -2.0850   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -2.4793    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -0.1457   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
9
4
5
8
7
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
11 -0.15
12 -0.15
13 0.19
14 -0.15
18 0.15
19 0.27
2 0.03
23 0.15
24 0.15
25 0.36
26 0.36
27 0.15
3 -0.99
4 0.18
5 -0.18
6 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 5 7 8 9 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000322200000001

> <PUBCHEM_MMFF94_ENERGY>
13.06

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18339656589335935172
11127187 94 18409167675599207167
11206711 2 18261663835836620165
11769659 78 18271803566179886151
12032990 46 18410855482004041963
13296908 3 18342171197966243330
14115302 16 18261957340853281052
14128692 85 18408888472518017797
14911166 2 18337379449389322205
161256 15 18194399120026326433
16945 1 18337379449146754897
17990270 104 18266733778209551545
18186145 218 16226052184595829154
20201158 50 18201436922325794982
20281407 28 18343303669320800410
20281475 54 18412549816242117786
20645476 183 17677611960644554603
20645477 70 17905876330291856735
20711983 138 18131628959021540737
20871998 22 18339920544834914763
20871999 31 18334858329066080727
21501502 16 18339366369573824277
22213442 358 18340486767717043140
22721475 48 18273217477950870966
23382010 3 17240769557126045746
23552423 10 18188487016144621633
23557571 272 18059011658500873480
23559900 14 18269265773922691042
2748010 2 18265599056693246289
6333272 397 9223227455407860679
7364860 26 18054788656827864560
81228 2 17486502499005257000
8809292 202 18408886226318765387

> <PUBCHEM_SHAPE_MULTIPOLES>
270.88
5.85
2.16
0.83
2.9
0.06
-0.06
-2.95
-1.31
-0.76
0.08
0.47
0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.901

> <PUBCHEM_SHAPE_VOLUME>
151.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$