53347963 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 24 24 24 25 25 25 26 27 27 28 29 29 30 30 31 31 32 33 33 35 35 35 36 36 36 23 26 32 35 34 36 11 14 26 17 23 57 8 9 27 28 10 28 12 13 37 16 38 39 15 40 41 23 24 25 18 43 44 18 42 45 19 20 46 47 48 22 49 50 21 51 52 22 53 54 55 56 58 59 60 61 62 63 27 64 65 29 30 31 32 66 33 67 34 34 68 69 70 71 72 73 74 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 1.3871 1.2931 -5.0065 -7.3396 2.9488 2.9489 -0.4048 -1.2335 -0.9804 -2.2783 3.6493 4.1245 2.7687 3.5568 3.4708 4.8236 2.1335 3.9455 1.3769 2.977 3.3933 2.3902 2.5079 3.8972 4.8172 1.7702 1.0888 -2.3963 -3.6631 -3.7252 -4.8343 -4.9583 -6.0673 -6.1294 -3.7645 -8.4878 4.5543 3.3091 4.8198 2.5137 1.8161 5.763 2.7902 4.3298 5.0895 1.4406 4.5024 3.0754 0.5371 0.9767 3.8418 2.3607 3.4015 4.4052 2.9077 1.904 3.8597 3.0895 4.7194 4.2337 4.6142 5.2802 5.6135 1.4421 1.1871 -2.7949 -4.8167 -6.9347 -3.9914 -3.2726 -3.1121 -9.3611 -8.4647 -8.6249 -0.8954 2.5584 -0.641 0.0687 1.0388 -2.5734 0.5189 0.2241 0.9847 1.0042 2.0173 3.18 2.5101 -0.2784 3.5865 4.2565 -3.6578 4.7435 -4.3455 -4.7877 -5.6274 -5.311 -1.2589 -0.6138 -0.2812 1.4217 0.3359 0.5443 0.4207 -0.0552 0.7772 -0.175 0.6577 0.1815 -0.9834 0.4543 1.7133 3.663 2.8069 1.6674 2.9257 3.8575 3.963 3.147 5.1019 -3.261 5.4632 5.274 -4.918 -3.6505 -4.4357 -5.4024 -6.6942 -5.3593 -4.837 -6.2145 -2.8054 -1.0873 -1.34 0.2699 -0.136 -1.2776 0.3745 0.4737 -0.7175 -0.3225 1.1513 0.9531 -1.3346 -1.8132 -0.1101 0.2999 1.5195 -0.1821 -0.6073 0.8649 -2.4702 -1.1373 0.2625 -0.3078 1.8559 0.8443 2.973 2.6957 -0.5336 0.3411 -1.685 0.31 -2.5086 -0.4849 -0.7964 -1.6341 0.3329 -1.3749 -0.1684 0.9413 -0.2499 1.7641 -0.5598 0.9247 1.7444 1.4178 0.7597 -0.55 1.4284 -1.191 0.7873 -0.5223 -3.0822 -0.384 -1.0432 0.887 1.1039 -2.3402 -1.3442 -0.8872 -3.2807 -3.0307 0.1598 -1.5461 -2.2446 -1.2281 -0.0799 1.0779 -1.9463 -2.0426 -0.4148 0.1562 1.7836 1.3226 0.0764 2.3259 1.804 2.3187 -1.6289 -0.526 -0.1848 2.7757 1.5299 -1.0388 2.4491 1.3675 -4.0943 -2.563 -3.19 -1.0263 -0.1298 0.4969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E067B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.9316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 77 17904763272094246106 10622 236 17985545542448831427 10673678 19 18263649618140008861 10985338 1 18187074105475713306 11017883 126 18339070515337004335 11069576 57 18343305825394337502 11135609 149 17974836290266839090 11505856 67 16817167502910869156 13540713 5 17773050669774421585 14092694 8 18117251792685469389 14114206 34 16957910016325205378 15183329 4 17346883356447756497 15320294 125 17416670351056923743 15484559 13 18272376429398147748 15705408 1 18051724082499548484 16989713 51 17047689478898855966 17138139 8 17559946800232424982 18365409 1 18058440079958511854 19315092 285 17630600116480824698 19319366 153 18272366507501389486 20721686 124 18261109690751350210 21033648 144 17969222398543377564 21033648 29 16153989157208669833 23522609 53 17773901756726616753 24941158 1 18260544489838966198 25222932 49 16700868622855128719 25223398 141 17904201782144628936 3004659 81 17774721957423682023 3103668 31 17403187387731191074 34797466 226 18113054944423969313 3534868 343 18340776961346412113 4093350 32 18260828211637875845 46194498 28 18187645786654438005 474144 1 17988639666879716591 504843 32 17975422631033537024 5223283 242 17828197702115677869 59025328 239 18193826047251602826 6058803 2 17843706377475319329 6677587 24 17899663977376796565 9831354 38 17987821656193907390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.5 15.64 6.85 2.44 36.79 8.05 -0.19 -6.31 -5.43 -17.89 -2.71 1.63 -0.88 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1451.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 48 29 32 15 11 27 30 12 37 51 47 49 39 18 50 42 23 46 52 9 10 35 21 14 5 26 53 2 13 36 41 25 38 31 20 6 45 44 8 16 34 19 17 28 7 43 33 24 4 3 40 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 -0.23 11 0.3 14 0.36 17 0.3 2 -0.57 23 0.57 26 0.57 27 0.32 28 0.46 29 0.05 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.36 5 -0.66 57 0.37 6 -0.73 66 0.15 67 0.15 68 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 14 24 25 hydrophobe 3 8 10 28 cation 5 17 19 20 21 22 rings 5 7 8 9 10 28 rings 6 11 12 13 15 16 18 rings 6 29 30 31 32 33 34 rings 36 0 0 0 0 0 0 0 1 2