5385589 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 50 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 15 35 13 14 36 37 17 38 39 16 40 41 18 42 19 43 44 45 46 20 47 20 48 49 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 8 35 15 42 18 2 1 16 14 43 19 20 48 1 1 18 15 47 20 49 19 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 -9.7837 -8.6268 -3.7651 -2.5931 -5.0613 -1.3103 -6.215 -0.1524 -7.5057 1.0883 -8.6661 7.1506 7.4624 7.2817 2.2812 7.0428 7.3923 3.4694 5.8494 4.6613 -3.9632 -3.4672 -2.3861 -2.8938 -4.8747 -5.3551 -1.0124 -1.5168 -6.3955 -5.9268 0.0565 -0.4585 -7.337 -7.7973 0.9867 6.1334 7.8286 8.4647 6.752 6.656 8.3073 2.3768 7.8873 8.1173 6.3936 7.6151 3.3683 5.763 4.7216 -10.5375 -1.2489 -1.0573 0.3952 0.8359 0.0924 1.1515 -0.3151 1.573 -0.602 1.9421 -0.9773 -1.5662 -2.6796 -0.1632 1.3609 0.9292 -4.0508 1.7268 1.5098 1.1436 1.1816 -0.497 0.0455 1.7227 -0.7103 0.979 0.2692 1.95 0.4836 -1.2038 0.7674 2.4453 -1.4293 0.2874 2.7371 -1.7066 -1.6551 -2.5325 -2.6367 -0.0662 -0.0367 0.5723 1.2466 -4.1342 -4.2407 -4.8322 2.5183 2.2902 0.3506 -1.5042 -0.3428 1.6012 0.0916 -0.7935 -0.6693 -0.0209 0.256 -0.9329 -0.5133 -0.1704 0.3813 0.3147 -0.6884 -0.2865 -0.3664 0.7165 -0.034 0.3717 0.9118 0.1736 0.8307 0.6564 -1.5256 -1.3651 -1.3931 -1.2444 0.5599 0.7031 0.9863 0.8311 -1.6476 -1.5233 -1.2119 -1.0834 0.5651 0.7018 1.1737 -1.1068 -1.5219 -1.1793 -0.6589 -1.1087 1.3224 0.7819 0.3722 -0.7673 1.1111 1.6631 -0.5644 0.2307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00522D7500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.9913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18410009914243616894 11135609 127 11169920498679873150 11315181 36 7925638813517565757 11408170 108 18410014343410128763 11638347 137 18343866636638674561 125118 31 11023821799821961090 12661589 4 18115297866783224322 13668630 136 17967810561431416181 14202775 3 18261114136813070203 14216079 64 18409448081424433934 14344974 52 9295285033394755369 14729087 3 13614252490554163985 155225 1 10592049071892630144 15690457 1 18411696630122066349 1754911 235 7853580102017851649 1818759 1 18040438806662773537 18335252 98 18409727370906895276 20165401 70 18343295951824317198 20281389 69 11527956655512055804 20554085 129 13758356665479097508 21130990 3 18271530780924900822 21150785 3 13118272686099443113 21267235 1 18040714792582213197 21344244 181 18261111868515969634 22224240 67 12895356607625651309 246663 6 17822289115464184369 2835820 83 18267304240953265470 28498 318 18261387867277372021 33532 11 18412260632115531014 3711267 37 8069755134879803591 5470011 282 12251901490480643808 57634706 306 9511451218006470276 57828716 16 17346604027973103498 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 35.45 3.03 0.95 45.99 3.34 0.11 30 5.33 -9.37 -0.13 0.6 0 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 745.832 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 89 18 19 17 20 49 59 41 46 21 71 13 69 93 110 14 42 11 68 91 115 23 6 63 76 73 53 58 36 114 24 61 34 99 32 28 101 109 2 3 51 15 22 95 107 70 105 54 79 40 113 78 45 98 81 85 9 43 108 10 8 5 57 29 83 31 65 12 48 88 33 44 4 37 74 97 55 38 87 103 67 7 16 66 27 72 56 96 80 112 64 50 47 75 30 94 35 106 26 60 82 111 77 100 92 90 84 104 25 52 39 102 86 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 -0.29 11 0.66 14 0.14 15 -0.15 16 -0.29 18 -0.15 19 -0.15 2 -0.57 20 -0.15 35 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 50 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 12 13 14 16 hydrophobe 20 0 0 0 3 3 0 0 1 1