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Showing structure for T3D2680: Rosuvastatin
446157 -OEChem-03112018033D 61 62 0 1 0 0 0 0 0999 V2000 -4.4655 -2.2422 -1.0501 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -3.1721 1.7821 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 4.0649 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 1.6068 -2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -3.2480 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -2.6407 -1.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.2287 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -1.3940 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 1.0410 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -1.0570 0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -0.9764 0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 3.2135 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.7346 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 2.1332 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 1.1517 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 3.0452 -0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8088 1.0188 -0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9633 -0.2208 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 1.9522 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 2.2330 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 3.8572 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.5939 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 0.0918 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -0.2909 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -0.9864 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 -0.3990 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.9720 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.7391 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -1.2300 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -1.2899 -2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -2.7103 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -1.4775 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.4630 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 3.7115 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 1.7002 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.7633 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 3.5528 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.4138 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 2.3325 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 1.8323 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.6331 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 4.9460 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 3.4886 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 4.6821 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 3.1812 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 3.2123 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.1308 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 0.5634 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 4.6310 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.8853 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 -1.1321 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 0.4010 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 0.0198 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -2.1757 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 0.0099 2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -1.9348 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.9667 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -0.4365 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -3.4759 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -1.2878 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -3.0824 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 29 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 446157 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 46 26 21 19 39 13 22 23 40 2 34 18 42 14 44 37 12 31 48 36 24 47 30 29 3 10 41 16 35 4 20 27 38 43 25 11 45 32 15 17 33 9 8 5 28 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.33 10 -0.69 11 -0.62 12 0.14 13 0.17 15 0.03 16 0.42 17 0.28 18 0.31 19 -0.18 2 -0.19 20 -0.29 23 0.06 24 0.82 26 0.36 27 -0.15 28 -0.15 29 0.66 3 -0.68 30 0.11 31 -0.15 32 -0.15 33 0.19 39 0.15 4 -0.68 40 0.15 49 0.4 5 -0.65 50 0.4 54 0.15 55 0.15 59 0.15 6 -0.65 60 0.15 61 0.5 7 -0.65 8 -0.57 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 21 22 hydrophobe 3 7 8 29 anion 6 25 27 28 31 32 33 rings 6 9 11 13 15 18 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0006CECD00000001 > <PUBCHEM_MMFF94_ENERGY> 85.4299 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.052 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18043560311795579521 10369192 42 16555624339933767040 10675989 125 18119807168998476708 10693767 8 18057032730559913183 11227688 84 18191592067563788339 11578080 2 16806437016520822277 12035759 4 18339072812917387503 12553582 1 18412255164986595371 12788726 201 18410854318431752667 133893 2 17385999538170719520 13583140 156 16591692397064751337 13911987 19 17681558361522839237 14117953 113 17328015469735305692 14347332 77 18413392046623523997 14790565 3 17330001196352351832 14931854 50 18261970595802741566 15001296 14 18339919445492416967 15297060 5 16612498326969690336 17909252 39 18201442540280077090 19311894 1 18198352749307949244 22393880 68 18335420119336549788 25147074 1 18263081029105401353 350125 39 18263650567787016249 460360 51 17605259701685428617 463206 1 18340494485599376215 59755656 215 18187086165543341809 6669772 16 17979632660950978024 6700243 42 17844264942609808078 70251023 43 18342177825259082211 > <PUBCHEM_SHAPE_MULTIPOLES> 625.54 11.63 5.08 1.95 1.75 3.04 0.3 -6.22 5.83 1.12 -0.16 -0.94 -0.95 -2.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1290.05 > <PUBCHEM_SHAPE_VOLUME> 362.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2680: Rosuvastatin
