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59 60 61 3.8257 -4.378 0.2436 2.8227 -2.2058 2.047 -1.6282 2.6186 2.6524 2.5438 3.3553 4.385 -3.8053 -4.8491 -0.2512 0.6847 3.0724 -2.488 -2.1087 -3.4815 -5.4681 -5.933 3.5112 -1.2682 -4.0108 4.4986 -1.7936 -3.1635 3.3766 4.4111 2.7842 1.7856 1.657 3.2561 1.9062 3.5332 3.7993 2.6506 5.3045 4.639 -3.577 -4.3872 -0.1596 -0.0129 2.6465 3.9219 -6.0699 -4.702 -6.1325 -6.4611 -5.5019 -6.6737 -0.1949 -5.0805 5.1958 -1.1309 -3.5699 5.0269 3.2907 2.8637 1.7255 -2.9559 0.2037 0.5387 2.5246 -2.4713 -0.4261 -0.4081 -2.7163 -3.6707 -1.2566 -4.8637 -4.2049 -0.6703 -1.7328 -0.7922 -0.1612 0.11 -1.3058 0.8664 1.129 -2.2907 -1.1626 1.4556 1.8538 2.3357 1.8652 3.0706 3.3104 3.629 3.2766 4.9198 -2.9886 -3.9018 -3.2604 -1.1421 -0.8883 -5.5315 -5.4449 -3.9833 -4.8167 -0.0985 -2.563 -1.8803 -0.4924 0.2143 -0.5752 -1.5456 -2.6667 -3.1292 -0.3278 -0.802 -1.9305 1.7171 2.5219 1.2283 3.8286 4.253 3.9503 5.7496 5.078 4.9518 0.346 -0.1421 1.3843 1.1679 0.6512 0.2893 -0.2621 -0.3971 -1.5783 -0.8007 -0.9805 -0.0873 0.8165 1.1418 -0.547 0.4688 1.1811 0.3748 -0.6785 -0.6037 -0.1389 2.0552 0.6892 -1.2118 -1.0673 -0.1764 -1.656 -1.5866 0.6018 -0.2332 0.9797 0.2629 -1.9673 -2.3971 -1.6792 -1.0977 -1.7233 -0.374 -0.6392 0.7829 1.7285 1.6905 -0.4804 -1.5708 2.1856 1.2521 -0.6702 -0.8247 0.0987 1.5821 2.9952 2.3028 -1.3004 -1.0223 -0.7018 -2.0641 -1.9407 -0.8117 0.4771 2.0596 0.7038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009E7AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.8808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18056204802361554176 10290309 65 18339075012120354948 10369192 42 18265335187130750636 11488393 25 18410578370840575088 12160290 23 16908033300024919150 12293681 4 17763179138310233012 12623949 98 18270978915744130015 12633046 712 18119247264155705054 12925494 130 18410847768597349617 13540713 4 18260264119148995373 13583140 156 18340202990490409743 13757389 114 17400938877967781372 140371 6 17970635301598148693 14068700 686 18264208174541865553 14114211 80 17834698345028843152 14790565 3 17909833480570098560 14840074 17 18121779706033395597 150020 26 18269536317864943760 15351339 4 16678924226096451757 15775530 1 18409163277499890149 15961568 22 17968938728949499692 18393751 57 17906727360343386160 19319366 153 17987232420818346834 1979834 28 18191314977278642609 21133410 32 16520808167018817378 21703447 108 18334286561545456835 22440779 20 17103179820131677841 2260408 40 18049758327576530499 23559900 14 18265886960935234294 4015057 19 18196634221418712981 44062 13 17974012747673747079 5252454 2 17988076828384123162 57527293 21 18273220803084253303 613672 6 17838047109844841998 621550 34 18338236088699866109 6442390 28 18052539060912260908 7399639 24 18337950224461699300 9709674 26 18337662010676020247 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 598.66 11.85 6.68 1.49 7.93 0.54 0.03 3.11 2.53 -9.8 -1.4 1.03 -0.33 4.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.66 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 91 64 89 90 43 52 41 38 2 45 80 63 48 79 39 87 88 6 36 81 18 56 37 47 21 73 95 61 93 9 66 92 76 49 7 29 75 53 62 57 33 71 78 65 67 17 58 82 8 68 16 85 20 44 77 51 27 22 35 84 74 12 40 10 69 54 86 14 32 25 50 94 34 26 5 60 42 11 3 83 23 19 46 70 31 55 15 24 13 30 72 59 4 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 0.3 12 0.28 13 0.34 15 0.36 16 0.57 17 0.48 18 0.57 19 0.12 2 -0.36 20 0.08 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.04 3 -0.57 30 -0.15 31 0.18 4 -0.28 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.48 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 14 21 22 hydrophobe 5 1 8 9 11 12 rings 5 4 23 26 29 30 rings 6 19 20 24 25 27 28 rings 6 2 7 13 18 19 20 rings 31 2 0 2 0 0 0 0 1 1