70271973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 7 15 8 16 25 57 25 7 9 26 27 8 10 28 29 13 30 14 31 11 32 33 12 34 35 18 36 37 19 38 39 40 41 42 43 44 45 17 20 17 21 46 47 48 49 50 51 52 22 53 22 54 23 24 55 25 56 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 1 5 13 30 3 1 8 2 6 14 31 3 1 23 22 55 24 56 25 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.4238 -1.9871 5.7423 4.9499 0.4813 -4.0212 1.3108 -3.2163 -0.6046 -3.2773 -1.4218 -4.1123 2.362 -3.9325 0.3811 -0.8393 -0.7947 -2.5235 -3.3658 1.5122 0.2919 1.4676 2.6472 3.6944 4.8319 -0.0038 1.1465 -4.2617 -4.9747 1.8292 -3.1034 -0.1444 -1.2837 -3.0337 -2.331 -1.8716 -0.7651 -4.3684 -5.0541 2.9364 3.0551 1.8912 -3.3225 -4.8958 -4.107 -1.6216 -2.1061 -3.2176 -3.0937 -3.1197 -2.4347 -3.9817 2.4605 0.243 2.6528 3.7395 6.5224 2.3856 -1.7332 -1.2837 -3.262 4.0574 -1.7801 3.0965 -1.0372 3.3601 -1.9289 4.3689 -2.7068 3.7904 -0.9284 1.027 -1.0544 0.331 3.6853 -2.8854 0.3376 -1.7437 -1.0478 -1.7677 -1.2183 -2.0624 4.7895 4.6193 -2.7844 -1.2635 2.4717 -0.0271 2.6288 2.8101 -0.937 -2.4593 5.1089 4.9128 -3.6935 -2.1789 3.0584 4.3701 4.4652 -0.3739 -0.4205 -1.9209 0.9089 2.9591 3.1599 4.4244 -1.9164 -3.441 -3.4414 0.8496 -2.8239 -2.8352 -0.1679 -1.7983 1.3821 1.6279 -1.5169 -0.7032 -0.3404 0.3545 0.5179 1.426 -1.1604 -0.9732 -1.9686 -1.9914 1.3737 2.7654 1.2305 1.3551 1.5112 -2.7624 -3.3039 0.7936 0.9183 0.6376 0.1841 -0.4705 -0.8872 0.3185 -1.0076 0.7271 0.1894 -0.2166 1.0193 -1.8357 -0.4994 -1.3725 -0.8196 -1.2964 -2.6575 -1.5883 -2.181 1.951 0.7566 2.0971 3.4863 2.6592 3.1952 1.9121 -3.4672 -2.0985 -3.3338 -3.7498 -3.1535 -4.0176 0.6734 0.7989 0.3949 -0.7349 -1.8154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043043E500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18262256455345137482 12160290 23 18049437041782678760 12788726 201 18044932364155517555 13009979 54 17417821689754535595 13899415 180 18410846681426525202 14251757 5 18194110811920068333 14289585 56 18337381665830038463 14556957 393 17971223415944390830 14739800 52 13985489478167190686 15842332 3 17487635236626583579 1813 80 18199212657516036018 21033648 29 13630491241681770407 21049683 271 18118996760551661824 21304303 282 17532932697391888002 21344244 181 17481137899894087597 22182313 1 18341038632871830440 26353 1 18410290328347347638 4017518 198 17409653586293487516 437795 70 18195779948513291037 4409770 3 17977671904952895114 46194498 28 18123161749289793975 5080951 261 18053377709064290650 5081480 168 18336550520679920023 58260988 114 14044594636894596868 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 8.64 6.41 2.88 2.68 8.42 -1.17 -11.41 -4.09 2.58 -4.62 -3.8 -0.03 2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 975.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 4 80 59 30 28 53 26 25 32 11 37 6 24 48 56 65 43 23 44 76 77 36 42 78 15 75 66 51 61 73 1 22 46 27 69 17 31 47 70 57 13 39 79 8 9 49 62 45 58 63 16 38 60 54 18 34 20 67 2 55 40 10 5 41 19 21 33 12 29 52 7 35 64 14 68 50 72 3 71 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 15 0.08 16 0.08 17 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.03 23 -0.18 24 -0.14 25 0.71 3 -0.65 4 -0.57 46 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 7 0.28 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 25 anion 6 15 16 17 20 21 22 rings 25 2 0 2 1 1 0 0 1 1