62740429 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 8 8 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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 35 12 5 7 8 12 6 9 10 11 6 14 15 16 17 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 3 5 7 8 12 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 -1.5454 -1.9229 -1.2852 2.7147 0.1832 1.2523 -2.2641 -1.4179 2.8462 3.1016 3.6916 -1.6091 -3.7452 0.2466 0.3922 1.2175 1.0129 -1.9968 -2.1349 -1.1594 -0.7787 -2.4373 2.2975 3.8945 2.474 2.9481 4.16 2.5286 3.6398 4.7269 3.4551 -4.0676 -3.9723 -4.3476 -1.768 1.5871 1.8114 -0.4016 -0.0408 -0.6496 0.1483 -1.222 -0.8534 0.2881 -1.5188 0.8361 1.0992 -1.084 -0.4006 -1.7224 -0.1152 1.2173 -2.2854 -0.9249 -1.9118 -0.2723 -0.714 -0.4178 0.2482 1.2963 -1.8281 -1.6803 -2.1937 0.6076 0.6832 1.8985 -0.039 -1.5077 -1.6279 2.5418 -1.2192 0.9931 0.1543 -0.0321 -0.3092 0.4597 -0.7379 1.6235 -1.5289 0.1753 0.7679 0.0462 -0.3926 -1.3746 -0.2267 1.5229 0.4009 -0.6869 -1.7867 1.7378 2.2958 1.9987 -2.1602 -1.8475 -1.7419 1.2153 -0.0619 -0.4684 1.8382 0.4432 0.642 -0.4066 0.5894 -1.128 -1.2545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BD57CD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 31.092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12162725 195 17967532380847173756 12932764 1 18272382957584666666 13024252 1 17312822676019060739 13296908 3 16558757784600393502 15775835 57 18272653463083092930 16945 1 18338247079632056954 187816 3 17822281431704329859 200 152 18411409644095835439 20653085 51 16987726675256795393 21501502 16 18338802204149919946 21524375 3 17832151519753427785 22802520 49 17345486881362726372 228727 97 18260542333976424979 23402539 116 18189319307576040111 23557571 272 18131636703217035136 3248919 1 17822015319751589130 369184 2 18131069320445725922 5084963 1 18260261923887755502 58051976 100 18341615850068435102 74978 22 17916874495747801258 8030462 33 18334866021500343566 81228 2 18259706687759317105 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.8 6.24 1.59 1.28 2.21 0.34 0.01 -0.89 -0.42 -0.63 0.05 0.03 0.1 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 482.557 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 160.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 51 37 55 5 24 56 66 3 63 53 49 58 68 64 6 25 17 41 34 8 61 57 65 31 39 36 38 10 26 21 9 32 52 20 44 4 15 67 50 54 33 28 43 35 40 42 45 60 11 13 29 18 30 14 2 19 7 27 62 12 59 23 48 47 16 22 46 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 5 1 -0.65 12 0.66 2 -0.57 3 0.06 35 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 12 anion 4 4 9 10 11 hydrophobe 5 3 4 5 6 7 hydrophobe 13 1 0 1 0 0 0 0 1 1