60186933 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 16 9 8 8 8 8 8 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 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 2 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 23 23 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 32 33 34 34 34 35 35 36 36 37 37 37 38 38 39 39 3 4 8 24 40 21 55 22 27 37 13 14 15 18 22 17 20 48 22 31 54 13 14 15 16 41 42 43 44 45 46 17 19 18 21 47 20 23 25 49 50 26 51 28 29 27 52 27 53 30 56 32 57 33 34 35 36 33 58 59 60 61 62 38 63 39 64 65 66 67 40 68 40 69 2 2 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 2 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 18 9 17 21 47 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 3.2501 -7.9321 2.8111 3.8055 -2.9416 -2.2688 1.9695 1.9989 -1.6588 -1.009 -3.9155 0.6069 2.1055 0.6773 -0.2425 0.2593 -0.9322 -1.9975 0.9168 0.101 -2.1586 -2.6018 2.1014 4.4423 0.4281 2.4388 1.6154 4.2068 5.6194 5.1483 -4.9417 6.5607 6.3253 4.8969 -4.6843 -6.2093 1.0846 -5.6946 -7.2196 -6.9622 2.3921 2.8319 0.765 -0.0882 0.0584 -0.1181 -2.9263 -1.7779 -2.6896 -1.196 2.7571 -0.2592 3.3561 -4.1834 -3.037 3.2899 5.8271 7.477 7.0675 5.2548 3.8284 5.4069 -3.7149 -6.423 1.5221 0.1066 1.0046 -5.4938 -8.2066 1.5992 2.8793 2.6368 0.3584 -2.5226 2.5187 -6.509 1.2491 0.3387 -3.3001 0.8832 -0.0244 0.3428 0.6211 0.7335 -1.5348 -1.9434 -1.0937 -2.6571 -3.7612 -1.3558 1.3423 -2.8762 2.3162 -5.0652 -4.1756 -5.253 3.5699 1.6283 4.1357 1.3932 2.194 3.4478 5.4761 2.4773 0.8112 -7.571 2.9793 1.3135 2.3976 0.8933 -0.4586 -0.0716 1.3677 0.4706 1.8164 -1.3466 -3.8786 -0.5288 -1.4914 -2.0552 -5.8596 -4.3359 0.0771 -2.6679 4.1081 0.65 1.6583 3.8784 6.2632 5.63 5.5795 2.9537 -0.034 -8.4968 -7.4559 -7.6879 3.8195 0.8608 -1.6881 -2.3444 -2.6012 -2.1934 3.2864 0.8601 -1.3122 -0.586 1.3617 0.8612 0.9179 0.4824 0.6084 -0.9249 1.5197 0.4623 1.0112 1.6212 -0.0988 0.1841 3.1167 1.0229 -0.8325 -0.5985 -0.207 -1.2302 -0.9175 -0.034 -0.3031 0.8258 0.0844 0.557 1.1212 1.4293 -0.755 0.1032 -0.9617 -1.5753 -0.7169 -1.5563 1.5105 0.4565 -1.7691 -1.155 2.5413 1.4156 1.0991 1.171 3.6004 3.622 -1.1026 0.0562 -1.7916 1.4735 4.2431 -0.2614 -0.7262 0.7874 1.7882 0.7582 1.6145 2.3932 -0.8335 0.7524 -1.3498 -1.4412 0.1245 -2.2337 -0.7026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396613500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18196956554672283992 10319688 77 16969986450501238306 10653451 467 18189330170291870510 10673678 19 18411414007882529563 10675989 125 18341336582736465664 11115154 58 17472424253433865133 11331351 85 16972253063514338678 11720765 8 17979068280599374207 12422481 6 17676489484038026748 13692114 37 18335134349334469229 14394314 77 17116356720284273130 14415360 78 17914906563271409041 15082195 135 18267305326962215139 15439362 3 18338233744138229111 15950262 2 15434312613420426670 16114785 44 18053938730107404189 16988056 13 18047189644220813764 19304144 158 18187638112339540973 19304671 126 17898840259486714389 19319366 153 18272644636724749213 20587220 17 18192413205355549509 20775438 99 18335975369115515215 21304303 282 18125428950555327334 21859007 373 18261956344621964900 24771293 8 17908422459798018082 25025965 108 16192880842715858358 376196 1 18333733528507283906 4015057 19 17904224536960984579 4017518 198 18411145727916154694 4366758 6 18341886407792134688 45266715 3 18272093777584547932 46194498 28 18116993274662383847 5080951 261 17487340584463309414 508180 173 17249779750226810209 6004065 56 18194681454534761470 6695519 79 18197521681994848411 9981440 41 18336835293911971699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 770.49 15.47 9.72 2.22 14.2 19.61 0.63 -31.07 -4.74 -8.42 -3.13 1.56 -0.17 5.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1679.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 116 16 54 109 23 47 35 48 63 60 76 107 111 80 77 75 62 28 68 7 106 102 85 90 104 74 97 33 36 78 66 6 118 70 79 52 64 29 8 11 40 110 21 113 37 119 105 38 88 45 99 15 96 27 115 59 114 41 51 24 81 53 108 95 82 89 44 65 30 17 32 87 93 84 25 4 67 3 58 57 94 98 43 72 26 5 100 31 112 22 101 42 19 56 91 55 13 50 18 46 39 10 2 117 103 83 69 20 61 71 86 73 12 14 92 34 120 49 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 1.45 10 0.03 11 -0.55 12 0.16 13 0.31 14 0.31 15 0.3 16 -0.16 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.14 31 0.12 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.65 40 0.19 48 0.27 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.36 8 -0.75 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 16 17 19 20 rings 6 19 20 23 25 26 27 rings 6 24 28 29 30 32 33 rings 6 31 35 36 38 39 40 rings 6 9 12 15 16 17 18 rings 40 1 1 0 0 0 0 0 1 2