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Showing structure for BMDB0005006 (Atorvastatin)
60823 -OEChem-03022314143D 76 79 0 1 0 0 0 0 0999 V2000 4.2325 4.8495 -0.2414 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -2.4373 3.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 -0.9362 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -0.0236 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -3.8220 -3.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 -1.5960 -3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 0.0758 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -1.1575 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -0.6250 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -0.3344 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 1.2100 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -1.9004 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.2165 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 0.0728 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 1.2338 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -1.7120 1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5791 -2.6487 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 2.1553 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -3.0999 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -1.8320 3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 2.2833 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -2.1044 -0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 -0.3427 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -3.1249 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 2.0028 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 3.2178 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 3.4003 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 2.1847 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 2.9131 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 4.1280 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 4.4186 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 3.2032 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 3.9758 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -1.7492 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 -2.7456 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 4.3200 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 -1.5489 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -2.5312 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0333 -2.1307 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9471 -3.1129 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -2.9125 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 0.5731 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -0.8002 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -2.1843 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -2.0869 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -0.6643 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.8508 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -2.9413 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -3.5780 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -3.1286 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -4.0399 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -3.0713 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -2.7437 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -0.9798 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -1.7380 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -1.8000 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -3.2027 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 -4.1061 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 1.1817 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 3.3503 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -2.6972 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 3.4925 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 1.3204 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -1.3612 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 2.7948 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 4.9554 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -0.2436 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 5.2883 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 3.1265 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 5.1128 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -0.9592 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 -2.6952 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -3.5647 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9272 -1.9757 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 -3.7218 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0344 -3.3656 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 61 1 0 0 0 0 3 22 1 0 0 0 0 3 67 1 0 0 0 0 4 23 2 0 0 0 0 5 35 1 0 0 0 0 5 73 1 0 0 0 0 6 35 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 34 1 0 0 0 0 8 64 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 24 35 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 36 2 0 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 69 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 60823 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 14 10 15 23 25 5 3 18 21 24 6 19 7 9 13 4 11 16 17 8 12 22 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 55 1 -0.19 10 0.26 11 -0.2 12 0.18 14 -0.09 15 -0.05 16 0.28 18 0.05 2 -0.68 21 0.05 22 0.28 23 0.72 24 0.06 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 0.12 35 0.66 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.65 59 0.15 6 -0.57 60 0.15 61 0.4 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.4 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.5 74 0.15 75 0.15 76 0.15 8 -0.55 9 -0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 12 19 20 hydrophobe 3 5 6 35 anion 5 7 9 11 14 15 rings 6 18 25 26 29 30 33 rings 6 21 27 28 31 32 36 rings 6 34 37 38 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000ED9700000002 > <PUBCHEM_MMFF94_ENERGY> 106.0945 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.181 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17823678923709516393 11513181 2 18336258037712942813 11607047 141 17988369260376404795 13690498 29 18336265639546249471 13692115 46 17840606802577324413 13911987 19 17537733092276708616 14068700 675 18262498335044700595 14556957 393 17749111037156787151 19311894 1 18048864204730262433 20028762 73 17040936823487597906 20775438 99 18049703411376278827 21703447 108 18336815494086928168 24771750 20 16594497676908946909 4066623 53 18188193399406037989 44344687 77 18263379129921938643 6700243 42 18129098918706139022 70251023 43 18262219080882664851 > <PUBCHEM_SHAPE_MULTIPOLES> 797.18 14.84 7.09 3.19 2.29 6.64 0.69 -19.66 11.97 -2.93 3.16 -2.27 -3.09 2.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1710.666 > <PUBCHEM_SHAPE_VOLUME> 442.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005006 (Atorvastatin)
