69739133 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 16 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 21 22 23 24 24 26 26 27 15 19 12 17 20 37 20 22 27 21 23 25 41 25 16 21 35 19 23 36 13 16 28 14 29 30 15 18 17 31 32 33 34 19 20 22 24 25 26 38 27 39 40 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 12 2 13 16 28 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 -2.3143 1.4465 -1.9665 -3.6848 6.2306 4.4829 -4.9934 -7.4948 -7.1762 3.9742 -4.4808 1.5547 0.2781 -0.9288 -0.823 2.7848 0.459 -2.2723 -3.1303 -2.721 4.7405 5.9593 -5.3077 6.923 -6.7657 7.8458 7.3801 1.6816 0.2489 0.2885 2.8894 2.7121 0.8245 0.3491 4.264 -4.9387 -2.2868 6.9605 8.7386 7.7324 -6.9958 1.5583 0.5448 -3.2725 -2.7263 0.9362 -1.2309 2.4542 2.0856 -0.1726 -0.6134 0.144 -0.6207 -1.4743 -0.6053 0.7632 -1.4025 1.4863 -1.0068 0.0719 -2.3642 -0.5903 0.2585 1.2847 0.5088 0.9595 1.3972 1.6266 -0.2868 -1.9396 -2.2683 -2.3206 -1.675 1.9596 2.2539 -0.0478 -0.7524 -4.1895 0.1039 1.8178 2.2232 2.917 0.3205 1.2025 0.6169 -0.7672 0.6864 -1.5088 -0.0343 -0.4673 -0.6071 0.6692 -0.1465 0.3622 0.5004 0.3613 0.4989 0.8 0.7385 0.1116 0.0644 -0.0706 -0.4931 -0.4597 -0.1836 -1.4089 -0.4453 -0.8071 0.4668 -0.6772 1.4938 -0.2541 0.2119 1.8588 -0.1793 1.5106 1.462 -0.2955 0.4793 -2.4102 -1.2466 1.2955 -0.3168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428227D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.317 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18272656787999658139 10299344 5 11600009860393827740 10411042 1 17832708246880116051 10835480 77 18273215322594914600 10906281 52 18130235852293664371 10940486 97 18264488562723208239 11007060 377 18342462525956933217 11135609 187 18338796715661530017 11646440 116 14129057024159294422 12236239 1 17967813843039540762 13540713 4 17915168246568853131 13668630 136 13614238178984603476 13685833 64 9511462217607210140 13690498 29 18128251379872009351 14790565 3 18051979112872175449 150020 25 17988649627594450644 15048467 5 18186239524240987700 15183329 4 17917994949219504872 15188451 53 10087639291051340570 15849732 13 18040438776571648341 16994733 274 17603864464379862889 1813 80 13470417677964165810 18608769 82 18337676412345637091 19319366 153 17749662991767285490 19427546 20 18335983172585619775 20681677 155 18334294275053207643 21150785 3 17704070694170228716 21424621 283 18040153994121947128 21792961 116 17918002659445579594 2215653 11 17561081397664163674 22224240 67 14562531782064414577 23559900 14 18130218358844798072 23576562 1 18337106886696825373 249057 3 18336266829168275165 300161 21 18334857216949385530 335352 9 18341888607258151173 3472631 163 18334582343426820102 34797466 226 17775290469681563508 4073 2 18187932815609684714 4325135 7 18409730664924927588 4340502 62 15574716863530717474 5265222 85 18342737455139661967 59755656 215 18342174462526900064 6328613 192 18410575076284530849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.58 21.64 2.53 1 13.96 1.16 0.12 -13.2 7.11 -2.98 -0.04 1.12 0.04 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 21 33 37 30 19 14 46 35 52 16 23 55 11 54 50 59 48 53 31 2 51 56 20 58 47 15 8 45 60 61 57 5 41 39 38 10 13 49 28 43 6 24 42 44 40 27 25 34 22 32 12 18 7 9 36 4 29 3 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.3 17 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.71 22 0.05 23 0.63 24 -0.15 25 0.72 26 -0.15 27 -0.01 3 -0.65 35 0.37 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 5 -0.28 6 -0.57 7 -0.57 8 -0.65 9 -0.57 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 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 8 9 25 anion 5 1 14 15 18 19 rings 5 5 22 24 26 27 rings 6 2 12 13 14 15 17 rings 27 1 0 1 0 0 0 0 1 8