11098
  -OEChem-12282221443D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0322   -0.9738    0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.2992    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -0.3783    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -2.4341   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.0912   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -0.0008    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.0224    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.1839   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.7586   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    0.5821    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.3552    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    0.3989   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.0354   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    0.7818   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -2.8742   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -2.7099   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -2.9097    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.6888   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.1533    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.1023    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.4782   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    2.8413   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    0.8802    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -0.9172    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    0.5546   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    1.5550   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    1.2357   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
18 0.15
19 0.15
2 0.1
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.1
4 0.37
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 2 5 7 9 11 13 rings
6 3 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00002B5A00000001

> <PUBCHEM_MMFF94_ENERGY>
64.9066

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410855430385787373
10608611 8 18201997759128945912
11031198 65 17060340751359556500
11132069 177 18334294258247676653
11471102 22 14634863159040155476
11543360 7 15841538696149502541
12236239 1 17603583054037846208
12251169 10 17022902345678250552
12932764 1 17917709097755547959
13538477 17 17823415070841553146
13764800 53 18336557057467176553
14144814 61 17821446858906721101
14289901 80 14923947876932590373
14614273 12 18261385595097065885
15219456 202 17847062185820683324
15669948 3 18335418031813534659
15775835 57 18113900459405518672
16945 1 18337953501395405427
17357990 137 17894357678705785068
17846911 113 18410569591669075705
18186145 218 17846506915142271218
20233049 118 18411134736620116088
20279233 1 17846497036617185622
20510252 161 18342462555847487561
20645477 56 18341612676588431840
20645477 70 16558762199921771894
21501925 9 8285904749358996471
21524375 3 18408039589417126866
22485316 2 9799692588751882476
22802520 49 17773891804411268852
23048698 100 16805321110786631380
23402539 116 18271516572428650220
23402655 69 15913334576086223672
23557571 272 18058735839173041919
23559900 14 18273502269528512182
25 1 17703797989664234606
2748010 2 18191874409970262231
276578 36 18334013869829198242
305870 269 18263076643574624122
474 4 16807302547200328420
7364860 26 18126000455856969199
77492 1 17603581967263466250
81228 2 17767678721748439115

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.86
1.67
1.04
0.37
0.6
0
-2.48
-0.07
0.95
-0.04
-1.05
-0.08
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.468

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$