53347942 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 67 68 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 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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 24 25 25 26 27 27 28 28 29 29 30 31 31 33 33 33 34 34 34 23 24 30 33 32 34 11 22 24 14 23 57 8 9 25 26 10 26 12 13 35 15 36 37 16 38 39 18 19 40 17 41 42 17 43 44 45 46 21 47 48 20 49 50 21 51 52 53 54 23 55 56 25 58 59 27 28 29 30 60 31 61 32 32 62 63 64 65 66 67 68 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 3.6024 0.4098 -7.5826 -8.2939 2.4396 5.2659 -0.887 -1.9211 -1.1927 -2.5161 3.0511 2.3171 3.0941 6.1962 2.9143 3.6888 2.9582 7.0844 7.2029 8.2636 8.2158 3.3026 4.0383 1.1048 0.5383 -2.9204 -4.2999 -5.2857 -4.6571 -6.6287 -6.0002 -6.986 -7.9432 -8.5739 4.0887 1.2515 2.3724 3.6955 2.1048 5.6274 2.3274 3.9303 4.7494 3.6438 3.4528 1.9345 7.5067 6.554 6.7628 7.6652 9.2552 8.0296 8.0143 9.168 2.7067 3.9894 5.5513 0.5037 1.1111 -5.0309 -3.9149 -6.2037 -8.7177 -8.3444 -7.0789 -8.1397 -8.2737 -9.6605 1.2317 -1.3763 1.3379 -0.2442 -0.7695 1.4677 1.0271 0.4775 1.7557 1.6928 -2.0442 -3.1744 -2.2884 2.2298 -4.5388 -3.6544 -4.7791 3.1204 1.3292 1.0384 2.2099 0.2083 1.0296 -0.5325 0.8378 0.9226 0.6247 1.1291 -0.1692 0.8397 -0.4585 0.0459 0.5361 -1.0622 -2.0331 -3.2106 -3.0123 -1.5098 -2.2366 2.8222 -5.3281 -4.602 -3.6677 -3.8241 -5.7348 -4.8583 3.9241 3.584 0.4103 1.8727 0.9211 0.1054 1.8406 2.7494 0.897 -0.3101 1.2038 0.9835 1.6357 1.751 -0.5786 -1.081 1.0639 -0.4282 0.3813 -2.0622 -0.5741 -1.1908 -1.0057 -0.4504 -1.3021 0.8691 0.4923 0.6001 0.0058 0.658 -1.0768 -1.1577 0.2033 0.9297 -1.307 -0.1957 0.5949 -1.6395 -0.9115 0.665 -0.9002 0.1577 1.1389 1.1621 0.1248 0.1224 0.4639 -0.108 0.1398 -0.7085 1.2297 -0.4669 1.4714 0.623 -2.4253 2.0036 0.5632 0.685 2.0135 -1.7923 -1.7711 -0.9204 1.0781 1.0038 -1.3592 -2.7212 -1.1183 -1.2977 0.049 1.5029 -1.3005 -1.7335 -0.2908 0.6837 2.1509 1.1721 1.7665 1.8396 1.5389 1.5477 -0.0156 -1.5638 1.9108 2.3358 -2.9885 -2.0978 -3.079 1.8972 2.9371 2.0476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E066600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18195529181709460920 10165383 225 18342177804333151344 10299344 5 15554735481611502108 10319688 140 18199472073994642334 10674148 151 15123792890500476656 10835480 77 18187358801883779717 11135926 11 18410003368839818551 11181472 205 18057889048507954873 11475781 23 17095798820634829101 11719270 70 18334576854564175512 12522641 33 18412265052322564198 12539765 74 17385727997980423946 13150687 139 18060148652566503838 13533116 47 18131348562451042443 13540713 4 18043523919677700612 13540713 5 17630336229241774840 13782708 43 18267022748643126871 14118638 360 18272933778619457809 14150023 79 18408886218583567850 14461889 52 18113341933278722059 15183329 4 11959742567841024512 15328684 2 16773525347920629411 15347591 1 18268432322275616185 16990366 60 17900538974296559298 19315958 150 18411987940821740075 22149856 69 18263380139487062761 22224240 67 18411136978587659360 23081809 10 17632292329769225209 23522609 53 17345773905595517809 23559900 14 17823152132891035567 24771750 20 17607263231316054757 3178227 256 18339928211753121120 335507 130 18188213199748610749 4073 2 18333453123684285595 4403749 210 18121498214055871584 46194498 28 18267020557845711670 4874694 18 18186795890647971059 54076057 127 18202292389569638366 5758199 1 18272091625462995608 59682541 35 18260551172845352489 6669772 16 18410014325391684462 9962374 69 18057590002144920335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.34 27.22 4.31 1.57 25.35 7.02 -0.31 -16.84 2.54 -11.2 -0.69 2.59 0.31 3.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.493 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 78 129 8 40 118 66 103 47 68 60 86 71 84 126 77 19 131 57 107 122 46 95 80 130 63 48 108 14 81 70 69 106 113 26 53 110 58 83 82 90 27 49 128 117 37 92 28 102 121 59 124 17 18 56 99 112 23 120 109 91 72 132 76 41 74 54 30 67 133 115 21 11 44 4 93 24 114 3 34 97 61 42 101 45 75 104 33 79 105 65 35 88 6 89 52 94 87 119 50 116 73 20 39 25 125 98 38 5 32 13 51 111 12 31 62 1 10 96 16 55 22 64 43 123 7 36 100 15 85 9 29 127 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 -0.23 11 0.3 14 0.3 2 -0.57 22 0.36 23 0.57 24 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.36 5 -0.66 57 0.37 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 26 cation 5 14 18 19 20 21 rings 5 7 8 9 10 26 rings 6 11 12 13 15 16 17 rings 6 27 28 29 30 31 32 rings 34 0 0 0 0 0 0 0 1 2