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1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 13 44 1 1 10 1 12 9 45 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 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 69 70 71 72 73 74 75 76 77 78 79 80 81 -1.8454 -1.4872 6.5404 -6.3356 -0.4883 0.3063 -4.3725 -5.1154 -0.2408 -1.4215 -0.6091 -1.032 0.2261 0.8345 -1.5506 -2.9632 -2.8517 0.8887 0.8041 1.3347 0.2866 -4.2171 -3.9967 2.3931 -5.3565 -5.2464 3.1018 3.0782 -5.3866 4.4955 4.4719 5.1806 -5.294 -4.6621 -5.8368 7.1586 -4.5999 -5.722 6.6768 8.2634 7.2997 8.8862 8.4043 0.614 -2.2377 -1.6247 0.0419 -1.7557 -1.0618 -0.5712 1.0875 0.5295 1.5342 0.4763 0.6401 0.2666 0.3437 1.8261 0.7537 1.3102 2.3727 1.2804 -0.4099 0.0322 -3.9297 -6.3564 -6.1381 -3.5663 2.5871 2.5391 5.022 5.0002 -4.2432 -6.3331 -4.1235 -6.1274 5.8318 8.6427 6.9276 9.7464 8.89 -0.9749 -4.6022 2.3159 0.614 -3.4739 1.1146 0.246 5.2299 -1.1833 -0.372 -2.671 1.0651 -0.5922 -4.0205 -3.8014 -1.7454 -3.1378 2.4501 -5.5418 -3.5392 0.7379 -1.1418 -3.9316 2.415 -1.9353 -3.3267 1.6415 3.1552 1.0195 1.6084 3.1222 2.3488 2.4811 2.9517 3.3834 1.0817 4.3228 4.7352 -0.0087 0.9292 -1.2517 -0.3138 -1.4041 -1.1734 -0.3348 -2.7594 -3.1338 1.5518 1.6266 -0.6455 -1.1473 0.4533 -3.6549 3.155 2.8721 -6.0084 -5.883 -5.9367 -3.9307 -2.4463 -3.8552 0.8446 1.3494 -0.3149 -5.0161 -1.5182 -3.9414 0.7381 1.0675 3.7611 1.0164 3.7002 2.2993 3.0587 4.7409 5.4799 0.0869 1.7751 -2.0997 -0.4325 -2.3716 0.491 1.4666 0.1881 -0.9971 -0.3172 0.1665 0.2427 0.3953 -1.3384 -0.7454 -1.5463 -0.3988 -2.6739 -0.0361 0.5338 0.3131 0.3264 0.0085 -0.105 1.3202 1.5828 0.1934 0.2129 0.0563 0.0628 0.0713 -0.863 1.0197 -0.3345 -0.819 1.0639 0.1444 -0.0803 1.0655 -0.9885 0.0752 1.2552 -0.707 0.7994 -0.7626 0.6859 -0.8762 -0.1519 -0.6526 -1.4815 -1.9482 -2.2986 0.263 -1.3418 -3.4235 -3.0612 -2.5852 -0.7976 0.743 -0.9754 0.7247 -1.0388 -0.0773 2.16 1.3815 1.4732 2.0325 2.1683 1.7244 0.233 0.004 -0.0133 0.6112 -1.6268 1.743 -1.5629 1.8172 1.8234 -1.8967 2.1358 -1.3841 1.4761 -1.3292 1.2535 -1.5284 -0.2395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03961A3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.4103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18411702063034448582 10864689 126 18339935814346453534 12133447 93 18339371790871922926 14400156 162 18335426815443668451 14415360 78 18117827812403824765 14725015 67 18197780110530371777 15001296 14 17971743631242378050 15230672 131 18335415743344896498 15439362 3 18121216477202933969 16067689 134 18194969543545005448 21133665 82 18413111650506466342 21814621 53 18130498726084196912 21987440 362 18336832983156185237 22889206 1 17971189236120408587 3504750 166 18128255786756160407 4144715 1 18336273439608552226 4353968 344 18272645779755970343 6371380 46 18341890784390312832 99344 41 18410572839112757330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 841.52 21.14 7.85 1.33 38.59 2.45 0.35 -13.73 1.18 -11.33 -1.7 0.06 0.03 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1818.703 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 57 96 88 106 47 19 17 66 103 26 20 68 2 77 104 64 11 38 55 97 4 48 50 16 13 71 83 21 81 84 43 70 58 8 63 89 25 40 67 93 46 75 76 73 62 39 52 51 12 61 86 91 45 79 92 69 24 22 99 59 44 82 28 74 102 3 85 87 18 72 27 94 36 80 34 65 95 33 42 41 54 30 49 100 56 37 35 29 60 7 14 31 98 23 78 90 10 32 105 53 101 5 15 9 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.36 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.17 30 -0.15 31 -0.15 32 0.08 33 0.09 34 -0.15 35 -0.15 36 0.08 37 0.16 38 0.16 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.81 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 36 39 40 41 42 43 rings 6 8 33 34 35 37 38 rings 43 2 2 0 0 0 0 0 1 2