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1.2252 -1.1292 0.1973 -2.0701 -1.2694 -0.7934 -3.0264 -1.5259 3.2293 -0.6441 2.1041 2.2592 0.245 -1.0704 -1.2062 0.2573 0.2903 0.7597 0.1613 0.5065 1.7385 -0.088 0.7574 -1.967 -2.3649 -1.8391 -0.9936 -4.0805 -2.2958 4.246 2.7476 3.2831 -0.244 -1.3059 -1.1785 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03807B0B0000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.1698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458060473587442139 10906281 52 18410859888915112634 10930396 42 15719388431120283861 11410812 94 16486987176721163728 12013929 112 18130520656497868596 12013929 29 18265337382133683292 12975358 362 17821729412021243708 13560911 23 13912325668178740238 13944108 23 18410573964674036576 14150022 121 17969789777088460811 14394314 77 18334577962075869117 14664723 55 18202570561578958813 14904525 67 18188204304017636925 15064981 113 16343418380946103077 15064981 194 17989202694664333531 15131766 46 18410283723077977821 15183329 4 18338229466335419628 15276724 80 18339077081978028964 15326921 28 12759359032388467423 15519825 34 13912609410929896376 15840311 113 18337391526874119629 17899979 129 18411703162936596670 18393751 57 17894909607979392179 19309040 13 18342178899217717374 2026 5 11455899056799827412 20691028 202 18409443704562790984 21033648 29 17603305921062660091 21033650 10 15410629064243675379 21814621 53 15937234609121252024 21987483 16 8213553607117722116 23522609 53 18060150803306012232 23569914 152 11453397547655552857 25269216 80 17489300954093490135 2748736 6 18337377344992250184 328310 630 18412260661890184144 3610482 184 17775281660402809711 394071 54 18260830406365852284 397830 11 16950286234399106394 3986486 107 18268444576613864836 4169191 19 18408323297745117964 4258327 124 18343858919041308471 4403749 210 17821728347802659771 44555599 121 18342457015592681960 50009960 94 12606312529246853268 504579 68 17561082510329803078 5874358 3 10663550240697760660 5911458 16 18272662250444139528 5937810 71 18265903630521507436 6036956 94 18053949455412200905 6608658 132 17418100896719008489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.15 24.98 4.01 2.21 11.96 0.43 -0.17 28.19 -1.8 4.58 -0.41 -4.08 0.8 -3.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1481.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 12 83 41 116 106 31 117 21 30 80 7 99 64 77 46 104 105 56 124 15 25 113 62 123 82 119 97 38 37 118 13 6 72 93 54 126 89 88 8 94 128 75 112 69 40 108 32 79 48 129 11 52 70 1 71 68 53 10 78 59 122 43 125 29 66 81 57 33 34 18 98 101 76 63 111 44 4 65 87 39 103 85 91 109 127 55 60 107 42 14 45 67 96 35 47 110 90 130 58 24 73 84 86 50 49 95 100 23 2 22 20 92 120 121 9 102 26 114 115 17 19 3 16 5 61 51 27 28 36 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.17 10 -0.02 11 -0.15 12 -0.14 13 0.18 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.31 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.16 32 -0.15 33 0.28 34 0.28 37 0.15 4 0.59 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 0.11 8 -0.33 9 0.32 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 7 8 11 rings 6 10 15 16 17 20 21 rings 6 12 23 24 29 30 32 rings 6 14 19 22 25 26 27 rings 6 6 14 18 19 28 31 rings 34 0 0 0 0 0 0 0 1 1