53383126 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 8 8 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 13 17 6 13 47 12 16 17 19 20 7 8 36 9 37 38 10 39 40 11 41 42 11 43 44 45 46 13 14 48 15 49 50 18 51 52 19 21 20 24 25 22 23 26 53 27 54 30 31 28 55 29 56 27 57 58 32 59 32 60 33 61 34 62 63 35 64 35 65 66 2 2 1 1 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 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 12 4 13 14 48 3 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 0.005 0.3719 -1.6974 -0.0147 -1.0609 -2.7527 -3.4236 -3.7786 -4.2895 -4.6439 -5.3096 0.5301 -0.3913 1.9827 2.9259 -0.4486 -0.0622 4.328 -0.9453 -0.6845 -0.3832 -1.3655 -0.8659 4.7088 5.2437 -0.8049 -1.2951 6.0055 6.5404 -1.6568 -0.2445 6.9212 -1.8261 -0.4138 -1.2047 -2.2881 -4.0567 -2.6712 -3.2729 -4.4318 -3.6512 -4.8098 -5.4139 -4.0359 -6.041 -5.8646 -1.9358 0.5494 2.0489 2.3512 2.9372 2.5725 -0.0183 -1.7553 4.0032 4.9582 -0.7496 -1.6241 6.3018 7.2534 -2.1514 0.3772 7.9308 -2.4429 0.0707 -1.3366 2.0547 -0.9825 2.2221 0.5355 -1.6658 2.5762 1.3247 3.5006 0.5989 2.7712 1.5364 1.6727 1.9884 1.4398 1.074 0.7059 -0.7138 0.8165 -0.4098 -1.8326 1.9418 -0.2783 -3.1672 -0.4706 1.8658 2.0613 0.9508 -0.7085 1.628 -3.3077 -4.2835 0.3408 -4.5647 -5.5403 -5.6809 3.1244 1.6184 0.6305 4.3444 3.923 0.1656 -0.2364 3.4538 2.4774 1.8479 1.0017 2.0941 2.5976 0.6773 2.3572 1.8802 0.1809 2.8589 -1.1403 -1.2956 2.8731 3.0224 1.0409 -1.7106 2.4451 -2.4471 -4.1872 0.1558 -4.6743 -6.4094 -6.6596 -2.6114 -1.2699 -1.0435 0.4575 1.8804 -1.9664 -2.5424 -1.3021 -1.5128 -0.2744 -0.8738 -0.2753 -1.4495 -0.707 0.4473 1.8006 -0.156 -0.0458 2.4835 0.6531 2.4644 3.8149 0.037 -0.4253 -0.1224 3.7897 4.4664 -0.8812 -0.5783 -1.1034 0.5966 -0.9577 -1.6842 0.0159 -1.1245 -2.7956 -3.3895 -2.9356 -0.8174 -2.0762 -0.7328 -1.9951 0.103 0.5894 -1.6298 -0.0948 -0.0653 0.2969 -1.4918 -1.1884 1.1916 0.9763 2.022 4.3518 -0.3723 0.1687 4.2928 5.4972 -1.1773 -0.6384 -1.5465 1.483 -1.3129 -2.5715 0.4511 -1.5765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FD600000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.3698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 17241612707009975922 11093857 51 17689386626561812967 11421498 54 17202194115363399469 11488393 25 17757545257714283467 11552529 35 18058749017061127650 11578080 2 15150603222886970471 12058002 1 17702410440229219588 14674994 50 18340213002238271030 14713325 29 18186524332349943947 15274700 242 17023446634774478448 15297060 5 18341886434083950831 15444296 8 16881079708097699891 15775530 1 17626355159329733841 15815584 197 16300359237643430621 16114785 44 17823140184508322152 17980427 26 17338752290911489496 20587220 17 17693407463787355977 20602899 9 18341611482234147584 229495 10 16909736442850925284 3383291 50 18337101286022449948 376196 1 17534051974470040988 484985 159 18200887244354009666 550186 7 17749114383083555123 6669772 16 17023746689104517232 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 693.6 10.32 6.39 3.58 21.07 13.46 -5.07 -8.73 7.22 -6.36 2.5 -3.56 -2.37 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1503.364 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 113 31 29 81 105 67 92 159 147 59 90 169 40 137 42 65 131 72 140 34 174 6 132 10 107 128 94 133 71 82 86 95 161 98 3 106 166 117 146 156 123 103 118 61 41 102 111 26 108 139 120 173 36 158 121 96 154 73 87 155 21 22 84 74 56 37 80 89 144 88 114 119 104 53 151 68 46 162 75 148 12 44 143 1 23 51 20 175 93 27 112 152 83 167 164 62 77 136 70 97 48 153 32 43 64 13 109 58 172 124 170 66 38 11 28 129 115 76 17 125 171 116 99 126 50 49 165 63 168 135 145 101 30 100 141 52 19 47 35 142 5 24 39 45 160 16 4 163 9 18 79 134 78 150 33 69 60 127 7 138 122 55 25 57 91 85 149 110 130 54 157 15 8 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 12 0.36 13 0.57 15 0.14 16 0.12 17 0.63 18 -0.14 19 0.18 2 -0.57 20 0.36 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.48 47 0.37 5 -0.63 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.3 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 6 16 19 21 22 26 27 rings 6 18 24 25 28 29 32 rings 6 23 30 31 33 34 35 rings 6 4 5 16 17 19 20 rings 6 6 7 8 9 10 11 rings 35 1 0 1 0 0 0 0 1 2