519779
-OEChem-03062502113D
39 41 0 1 0 0 0 0 0999 V2000
0.9061 -1.1957 -0.0226 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3239 0.4733 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7098 -0.3078 -1.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6873 0.1534 0.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6860 -0.2431 -0.3418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1970 -2.2478 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 0.4843 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -1.5685 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 1.0113 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -1.9027 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 1.4950 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 0.6577 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 1.2422 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 1.9875 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 -0.0390 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 1.5210 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 -0.8325 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 0.0687 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0158 -0.4631 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 -2.9375 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 -2.8534 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 1.0340 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 -0.1924 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 -2.2576 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -1.3832 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -1.2450 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -2.3844 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 -2.6830 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 2.4482 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 1.6923 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 0.8849 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 0.8454 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 1.8369 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 1.8440 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 2.5271 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 2.6577 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 -0.3544 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 0.6349 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0487 -0.9183 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
519779
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.3
32 0.15
33 0.15
4 0.12
9 -0.25
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
7 1 2 3 4 5 6 8 rings
7 1 2 3 4 7 9 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
0007EE6300000001
> <PUBCHEM_MMFF94_ENERGY>
47.5814
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.737
> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17023745761323061179
12251169 10 17968363641407384936
12326174 3 17418096498962373950
12423570 1 15042789467552375838
12491281 212 17968957399277160980
12932764 1 18201722834330549149
13024252 1 13194783207719075282
13132413 78 17836365947795773556
13134695 92 17699834134260853748
13464514 151 17917441886602773240
13538477 17 17677895823533333091
13571099 52 17916858144548881680
13764800 53 18263658414454135603
13839132 238 18341617082734215156
13898156 1 17461716500321481606
14142880 1 14462009296535299337
14344429 50 18130790005927294310
14817 1 15579457824699981982
15775835 57 18343025501542650097
15852999 172 17972001912609758407
16945 1 18122341538846835606
18186145 218 18202292368463703241
20511035 2 18409450275778721534
20559304 39 18187087260464590173
21501502 16 18412260670464723207
21524375 3 17486470862043876968
21930827 45 18197224852061498246
21947302 44 17775288295700020640
22854114 111 18412267199162724585
22892500 29 18053641604365260365
230 275 18411698781415475925
23402539 116 17768790302545183391
23419403 2 17469286294376469462
23526113 38 17701568180141316222
25 1 17917726698410168576
2748010 2 18335985281350764991
276578 36 18410303518365882795
305870 269 18338786853899588656
3286 77 18271241612980585355
5084963 1 18115595837795225687
528886 8 18114478815469817678
5337951 7 18202010910297525238
53812653 166 18342463668006419250
549884 4 17917440804091458385
7364860 26 18200314316521854670
81228 2 17836931466182362155
> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.88
2.11
1.32
4.08
0.61
0.01
-1.82
0.77
-0.26
0.15
-1.1
-0.44
0.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
653.292
> <PUBCHEM_SHAPE_VOLUME>
175.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$