51030996 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 16 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 18 19 19 19 20 20 21 21 22 25 26 27 28 28 28 29 29 29 4 5 9 15 17 19 11 20 23 25 28 26 29 23 33 15 22 17 23 24 38 24 25 24 26 16 17 18 21 30 20 31 32 34 35 22 36 37 27 27 39 40 41 42 43 44 45 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 1.6837 4.2916 5.4686 2.2369 1.8889 -0.607 -4.4158 -6.8856 0.0003 1.5076 4.7429 -2.2432 -3.3237 -4.5791 2.2633 3.3696 4.1732 3.7232 5.674 6.4101 2.9702 1.8818 -0.9527 -3.4417 -4.4858 -5.7027 -5.7169 -3.1208 -6.8108 4.5886 5.2573 6.3413 -0.3557 6.9066 7.1839 3.2289 1.2625 -2.366 -6.6345 -3.2321 -2.4769 -2.6632 -7.8273 -6.4028 -6.2206 0.9833 -1.9478 -0.9616 1.9955 -0.4278 -0.8032 -2.963 0.8939 1.265 2.1762 0.0282 0.8032 -1.0989 0.8628 1.2684 0.6382 -0.3539 0.9603 -2.6709 -1.5946 1.8896 2.4639 0.3052 0.1566 -1.6849 0.2167 -1.0698 -3.547 2.2165 0.5098 -3.4076 -3.1901 2.1681 -0.8661 -2.0466 2.1585 3.1949 1.7486 -1.5646 -4.5577 -2.9803 -3.6282 2.6185 2.2166 2.8638 -1.309 0.8341 -1.6947 -2.2024 -1.615 -0.2678 0.9879 -0.2346 -1.1368 0.9641 -1.0114 -0.7097 0.1446 -0.4748 0.3063 0.8529 0.0928 2.1585 -0.0765 -0.8359 2.8676 2.231 -0.6586 -0.3281 0.5003 -0.0998 0.3992 1.0699 -0.7542 2.6371 -0.7711 0.6171 -1.4743 -0.1822 -1.4648 3.8854 2.7401 -1.0617 0.6919 1.4738 1.7509 0.0782 -0.799 -1.7705 -0.0968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030AABD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.2479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.891 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18408318904695012419 10462674 125 15690106524194843575 10673678 19 18121786295067862140 11045977 3 18342737429538513771 11545043 162 18411985797200523019 11796584 16 18408329877867254238 12128747 34 18201152135744871056 12616971 3 15984831471255572779 12633257 1 16917063386870016172 13583140 156 17986385801123055427 13782708 43 18201156676279800415 14251758 9 18334570244530262405 14840074 17 15502372327371331331 14950920 106 17702679889682382947 15001296 14 17168989048597845247 15348495 7 18130221666111709131 15537594 2 16081083788376465841 19319366 153 14056712461739482056 21033648 29 18271231824539335961 21315764 119 18334296427179592403 21521721 280 13984960523407165084 23516275 137 17097230323948566586 235170 7 10665494215593213425 23559900 14 18335421300621088349 3004659 81 17748828535803906405 437815 12 18130511851382550026 44317340 157 11747203629018233587 5104073 3 17059772351140265415 59755656 215 18337108960775430935 6371380 46 18339636751066422491 6823239 73 18334573572977085642 8863177 126 18341613762946522058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.4 17.19 3.16 1.95 16.01 1.64 0.61 5.48 -1.66 0.31 1.48 -2.65 -1.18 3.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1119.711 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 43 30 101 68 109 103 79 128 74 130 22 57 60 122 86 38 90 132 124 32 83 111 11 47 41 82 107 27 76 59 123 70 45 56 51 64 12 63 72 117 92 50 93 127 95 28 91 62 94 85 44 119 39 31 9 89 73 55 78 23 24 21 125 36 105 26 46 61 25 49 66 75 71 67 115 97 53 10 35 3 87 118 104 80 106 65 52 13 96 40 15 20 19 8 110 116 69 29 131 112 37 6 126 129 100 81 114 88 108 54 33 77 98 113 34 121 18 7 48 99 84 16 17 102 14 5 2 120 42 58 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.45 10 -0.62 11 -0.51 12 -0.55 13 -0.62 14 -0.62 15 0.3 16 0.09 17 0.5 18 -0.15 19 0.23 2 -0.37 20 0.28 21 -0.15 22 0.16 23 0.87 24 0.74 25 0.39 26 0.39 27 -0.15 28 0.28 29 0.28 3 -0.22 30 0.15 33 0.42 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.36 8 -0.36 9 -0.79 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 10 15 16 18 21 22 rings 6 13 14 24 25 26 27 rings 6 2 3 11 17 19 20 rings 29 0 0 0 0 0 0 0 1 5