74706
-OEChem-09042102203D
25 26 0 0 0 0 0 0 0999 V2000
3.7086 -0.3941 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 -0.1349 1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 2.0089 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1988 0.7483 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 -0.0875 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 0.7280 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 0.3264 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 2.0311 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1832 -1.4638 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 0.2340 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -1.9720 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 -1.1343 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -0.0876 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 -0.8026 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -0.5194 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 1.1522 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 2.9581 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 2.8155 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 -2.1313 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0221 0.8853 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -3.0328 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -1.5502 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 -1.7121 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 0.0016 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -1.0165 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
74706
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
16
13
11
9
8
15
14
7
2
10
6
5
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
14 0.28
17 0.15
18 0.27
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.18
6 -0.15
7 0.24
8 -0.3
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
5 3 4 5 6 8 rings
6 5 6 9 10 11 12 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>
000123D200000001
> <PUBCHEM_MMFF94_ENERGY>
21.4962
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336835302760290591
11046707 91 18334010584263469634
11132069 177 18343024375913143407
11578080 2 17823113753200871020
11769659 78 18262237836587939111
12119455 92 16773793658647997109
12251169 10 18059856190208815888
13024252 1 15285645352494334317
13581323 91 18413109450707535990
14123260 362 11671488063169601826
15375462 189 18113900476495509546
15653759 3 17988921163388876418
16945 1 18341908389350008781
17804303 29 18272094898159184678
18186145 218 12757146891927336750
19049666 15 17415573012423466798
19422 9 18187653483530919374
200 152 16225763000194981264
20361792 2 17603580854793025460
20510252 161 18129666279168701105
20645464 45 17489591151478540143
20871998 184 18272934903409746423
21650355 55 18412822482156696712
22445834 79 18187363177779811890
22959321 94 18408037412190422282
2297311 6 18200889404775119020
232386 152 18337397139816159111
23402539 116 18201712938947568869
23463225 33 18409173224544083119
23552423 10 17759530263055522069
23559900 14 18341609296617909860
2748010 2 18197220467453894077
43471831 8 18263083223375201635
465052 167 18044675302496149723
7364860 26 18053949733761381593
77492 1 17894643543023092652
90316 7 18336829701627694561
> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.68
1.85
0.87
6.54
0.34
0.03
-3.12
1.39
-1.23
-0.06
0.32
-0.02
-0.34
> <PUBCHEM_SHAPE_SELFOVERLAP>
584.182
> <PUBCHEM_SHAPE_VOLUME>
151.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$