60196439 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 17 16 8 8 8 8 7 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 2 2 2 2 5 5 6 7 7 8 8 8 9 9 9 11 11 11 12 13 13 14 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 24 24 24 12 3 4 7 16 21 24 10 10 26 10 12 13 14 15 20 17 18 19 14 15 25 27 28 17 29 30 22 31 23 32 33 34 35 22 23 36 37 38 39 40 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 16 2 29 17 30 11 2 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 -1.3619 -0.3401 -0.6988 -0.1448 6.0003 -1.4818 -1.5712 -3.0553 -5.1418 -1.975 2.6735 -2.8689 -4.2851 -3.912 -5.3284 1.0761 1.5071 2.6924 3.773 -6.2575 4.9097 3.8104 4.891 7.0891 -4.4486 -1.9901 -3.7703 -6.2814 1.5701 0.9495 1.8432 3.7969 -7.2319 -6.223 -6.1922 3.819 5.7114 7.869 6.801 7.5236 2.1203 -2.9732 -3.8063 -3.5946 2.1267 -0.9115 -1.7775 0.0619 1.791 -0.8973 -0.3009 1.4421 -0.4536 2.3066 0.4109 -2.0836 -1.1505 0.9825 -0.7688 2.715 1.3303 1.7981 0.0467 1.5853 -1.5266 -1.6644 3.3836 -0.0032 -2.2873 -0.9761 1.3644 -1.7688 2.2477 3.6255 2.9945 2.7973 -0.3801 2.353 1.3725 0.7119 -0.921 0.2104 -0.9282 1.5122 -0.0208 -1.8053 0.3693 -0.3414 0.3212 -0.6848 0.4973 -0.4192 0.068 -0.0881 0.3993 -0.1979 0.6772 1.0434 -0.2225 0.6759 0.1495 0.8695 -0.3964 -0.7674 0.1296 1.3015 -0.1456 0.7175 -1.1402 1.5955 1.6052 -0.6479 0.4972 0.0679 1.7321 1.2964 -0.9633 -0.8043 -1.8025 -0.2694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396865700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18408603673457964837 11720765 8 17488183669959555670 12166972 35 12031779279784850641 12390115 104 18342184375084111083 12760667 363 9799696999546113029 12788726 201 18047174530300497243 13402501 40 18412545418459662472 13885169 86 18335991946934922980 13944108 23 17837775529992622857 14251757 5 18340771554388255072 14251764 75 18409451383853780456 14257110 125 18410009935802524597 14341114 328 17822006502014945281 1454969 45 18342731941340689951 14790565 3 18410577283850598817 14840074 17 17603309284153935356 14849402 71 18118685413904023042 15183329 4 16702028560451827056 15198563 99 17984692583830438519 15575132 122 18113331986040155605 16126227 98 18339084894644885392 18608769 82 18267869556736737251 18785283 64 18120931715911707650 21033648 29 18342731953286647352 21365058 113 17194333569166062271 21756936 100 18340761641403028918 23227448 37 18342172306268350335 23559900 14 17762333618580769431 23845131 108 18260266313935864843 2637199 183 18410572851454600306 270888 7 18411136922236126193 3411729 13 18197782099000223817 3610482 184 18115598187711971620 444735 79 18116448097252556931 469060 322 15936960972069992171 5252454 2 18339066134105884408 59755656 520 18259981596163483898 633830 44 18342449297209786767 6442390 28 18335423447904678947 6700243 42 17405188434822682686 7288768 16 18186518821453476083 7808743 9 18409726304910480514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.17 14.83 3.88 1.06 7.46 2.96 0.07 -15.79 -0.34 -1.11 -0.3 0.05 0.22 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 975.688 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 134 110 6 66 93 49 73 127 142 101 69 62 104 75 77 61 113 29 138 116 95 129 82 91 143 96 98 38 35 128 28 70 39 136 112 139 121 63 89 8 34 122 5 123 84 124 114 24 109 65 36 76 52 137 33 48 44 87 68 97 60 80 59 27 55 53 111 64 37 140 78 23 126 51 74 92 118 100 130 88 25 79 71 45 108 13 103 57 106 119 86 72 3 40 105 41 58 107 30 85 9 94 22 131 135 31 99 117 11 56 54 47 26 141 115 132 120 10 83 67 81 12 4 102 42 32 15 125 90 50 133 20 16 144 46 14 7 21 43 19 17 2 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.72 11 0.03 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.17 17 -0.18 18 -0.15 19 -0.15 2 1.45 20 0.14 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.65 5 -0.36 6 -0.57 7 -0.79 8 0.09 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 11 18 19 21 22 23 rings 6 8 9 12 13 14 15 rings 24 0 0 0 1 1 0 0 1 5