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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 -3.4343 -4.8788 -0.5641 -1.176 -0.8669 -0.9511 -2.1678 0.9195 -0.7542 -1.3531 -2.6077 -2.7509 -1.3469 1.8624 1.3329 -2.344 -1.4257 -3.5414 0.2427 3.6325 3.2189 2.6894 -0.9253 5.0829 0.6496 -3.79 0.0668 -1.7993 -3.9578 5.7597 7.2535 7.9247 -0.9621 -1.867 -0.2242 -1.6831 0.0138 -2.3286 -0.6315 -1.7481 -3.1221 1.6175 0.6152 -2.8072 -2.1596 -0.4559 -4.4459 -3.1071 0.7496 3.9445 2.999 -1.367 5.2093 5.5898 1.4204 0.3837 5.2753 5.6211 -1.8368 -2.7816 -1.0644 -3.0871 -4.4661 -4.6447 7.7395 7.3989 7.8258 8.9915 7.4816 -4.1389 4.0174 2.2771 -0.8939 0.4444 -2.0183 -3.4061 0.9866 -0.75 1.1183 -4.4724 0.257 2.2072 2.3595 -1.5109 0.1449 2.8902 -5.8817 -0.9137 0.5876 -0.4823 -1.377 0.2787 3.0335 -0.3383 1.2708 2.7972 2.4916 -6.9489 -1.67 0.7446 0.856 1.9012 -1.2705 -1.8235 -2.0618 -3.4022 -3.6768 -4.214 -4.4703 -0.0635 0.9255 -2.2385 0.7424 3.8429 -5.8958 -6.1402 -0.5272 -1.6184 -0.3463 -1.9765 0.9797 3.9889 -0.1034 -1.3004 0.8497 3.0228 1.7133 0.5143 -7.9331 -6.7438 -6.99 -2.1071 -1.0084 -2.4821 -0.113 1.1203 1.6465 1.9652 2.8895 4.4072 1.6538 1.427 0.2398 -0.1547 -0.7842 -0.132 0.6631 0.5655 -1.3124 -1.1542 1.8945 0.3353 -1.6453 -0.1256 1.5524 -0.8111 -0.5627 1.5667 -2.1471 1.1573 0.1703 1.8483 -2.803 1.4736 -3.2934 1.1692 -3.6207 -1.58 2.8182 0.6197 0.9242 0.0475 1.1812 -1.2003 -1.6648 0.6833 0.3105 -1.5846 -1.9806 2.4947 2.5945 -0.8889 2.107 -1.064 0.2518 -0.1209 1.0797 0.8577 -1.9953 -0.3732 2.6189 -3.0785 2.5385 1.3232 -3.9327 -4.5135 0.7972 -0.4445 -1.1028 -2.0173 -2.3901 3.3172 3.5267 2.5598 0.7623 1.978 -1.0126 0.2833 0.2065 2.2141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435D8BD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.2301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18123481475102382262 10369192 42 18412830214174106260 10721379 63 16898490715653833023 11331351 85 18052254291395753286 11763715 3 17763754582128638450 13009979 54 17977103788207233146 14022347 108 16305750109105569529 14068700 675 17977939417397745046 14713325 29 15123503740000431405 14856354 85 17988364879572825688 15183329 4 15123508074266381616 15324884 4 17248946333614193521 15513586 35 17823417287730999944 17980427 23 18114473296758803257 17980427 26 17697870376249455639 18393751 57 18337389331734445977 20771845 65 17476633651590596099 21033648 29 18271263628629465128 21120745 212 18122342651649488806 21716022 299 17325484900816803438 21756936 100 17988911259437326904 25019877 29 18339365171504847695 376196 1 16017144773523960396 44280117 145 18197217165341266710 469060 322 17022620875440125952 497634 4 18268700775153707852 5252454 2 18336529535781136536 57527293 21 17895756188761119416 57527452 28 18130776907147883031 57527585 103 17696426966606334368 9925002 15 18120663684208507015 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.81 10.74 6.79 3.04 29.8 13.04 1.89 -4.77 -8 -10.9 4.69 -1.82 -1.93 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1360.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.1 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 3 17 38 29 28 46 21 8 12 45 22 9 13 31 5 30 33 34 16 24 4 25 20 47 39 40 14 10 35 32 11 27 43 1 37 19 36 7 26 42 23 6 15 18 41 44 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.65 11 0.14 12 0.09 14 -0.15 15 -0.15 16 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 0.63 27 -0.15 3 0.29 4 -0.14 42 0.15 43 0.15 44 0.15 49 0.15 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 7 -0.14 70 0.5 8 -0.14 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 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 32 hydrophobe 3 1 2 26 anion 5 3 5 6 10 17 hydrophobe 6 4 7 9 12 13 16 rings 6 8 14 15 20 21 22 rings 6 9 13 19 23 25 27 rings 32 1 0 1 0 0 0 0 1 1