610657
-OEChem-12282221523D
31 33 0 0 0 0 0 0 0999 V2000
-0.6543 1.7466 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 1.0517 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 -0.4124 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 -1.2454 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 0.8847 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 1.5213 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5920 -0.7910 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -1.4956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -2.7222 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 1.1555 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 2.9746 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 -1.2408 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 0.0660 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 2.7536 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 0.9133 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 -2.5247 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 -2.9959 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -3.3565 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 -2.9944 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 2.1731 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 3.2189 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 3.2265 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 3.6153 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 -1.2402 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 -2.3827 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 -2.3856 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -2.0727 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 0.2426 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
610657
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.03
10 -0.15
11 0.14
12 -0.15
13 0.14
14 0.14
15 -0.15
16 -0.15
17 0.27
18 0.15
19 0.15
23 0.15
3 -0.15
30 0.15
31 0.15
5 -0.14
6 -0.15
7 -0.14
8 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
5 1 2 3 4 6 rings
6 2 3 5 7 8 9 rings
6 4 6 10 12 15 16 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>
1
> <PUBCHEM_CONFORMER_ID>
0009516100000001
> <PUBCHEM_MMFF94_ENERGY>
41.1402
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.551
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408600379339673381
10967382 1 18338799047216796262
11132069 177 18410567366701962674
11471102 20 18410288103749324029
11680986 33 18263369255749472170
12032990 46 18340491041367972630
12251169 10 18270124509219506161
12553582 1 18265614269140432618
13140716 1 18410857680710676273
13221675 6 18410573950908030159
13897977 150 18409727400106113341
14144814 61 18411419488434885667
14178342 30 18268701727787115624
14251717 144 18411414050895720479
15196674 1 18410575080399844583
15219456 202 18408601487398764821
15375462 189 18115592521722004923
15442244 35 18340207388563203153
15536298 74 18343020012527038016
16945 1 18338798905530504165
17804303 29 18338521845732571278
17990270 104 18410292501785421962
18186145 218 18342465871351275653
193761 8 16176790030539106213
19591789 44 16895688055802023801
200 152 18131339805218226807
20201158 50 18409729517477725355
20645477 70 18409441518777930199
21267235 1 18411146805272528235
21501502 16 18411984684672143833
221490 88 18336273434722279890
2255824 54 18408326609528601228
22721475 48 18338803320740995263
2334 1 18266741470369319489
23366157 5 18041277764041761980
23402539 116 18269545040685123654
23463225 33 18410011039493003653
23559900 14 18412256229531433512
2748010 2 18336830917097566988
2871803 45 18335413612883128359
335352 9 18266741277333226909
34934 24 18193267490627764698
5104073 3 18410857676806054179
7364860 26 18413107290355044096
7832392 63 18268148647837650417
84936 182 18058168504100781584
8809292 202 18260554411234895147
9709674 26 18409732902001826771
> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
6.13
2.75
0.61
2.61
0.37
0
-0.92
0
-1.93
0
0
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
725.296
> <PUBCHEM_SHAPE_VOLUME>
176
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$