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
$$$$