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1 1 13 5 14 21 45 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 69 70 71 72 73 74 75 76 -7.0633 -1.8925 1.6027 6.3511 0.2835 -2.1389 3.72 0.3439 -0.1655 1.818 -0.4315 0.1 1.7531 2.406 -0.9364 -1.9013 2.8235 -0.6747 -0.1617 4.002 2.2728 -1.1407 -0.0454 -3.2542 -0.8794 -1.9268 2.8516 4.6719 5.2024 4.0441 -4.5358 5.2023 -5.2191 -5.0403 -6.4068 -6.2282 -6.9113 7.5048 0.228 -1.2561 -0.2474 0.0567 -0.3793 1.0257 1.9635 -2.2277 -1.1682 -0.5222 -2.4974 0.7879 2.0825 3.3469 -1.7946 0.9955 -0.4283 -0.5777 -3.0233 -3.4274 -2.3813 -2.7237 -1.3226 -0.2509 1.9594 5.2987 4.16 5.2837 6.0744 4.057 1.9405 -4.8384 -4.5222 -6.6217 -7.8362 8.3245 7.3627 7.8111 -2.0119 2.6261 3.9491 -3.2616 1.8795 -2.1489 0.6485 -0.6578 0.6463 -0.4666 -0.8811 -1.8535 2.1002 0.7856 -2.8606 -1.2741 -1.3991 2.7851 4.0087 -0.6722 2.7211 5.1724 3.7537 -3.058 4.8395 5.1985 -2.7896 1.7264 -1.2673 -3.3978 -2.3144 -2.6462 -2.5109 -1.4295 -1.8225 -0.7413 -0.9375 -2.4383 0.7042 0.6351 -1.4837 -1.6815 0.0079 -2.3946 2.765 -1.7405 -3.5479 -3.469 -0.3619 4.3555 2.0756 2.9212 5.1028 3.8003 2.7635 6.1103 -3.7451 -3.6879 6.1751 4.4462 4.4996 5.7114 -3.3961 1.5248 2.674 1.7798 -0.6387 -4.4695 4.3279 -3.1964 -1.2699 -0.0531 -0.4019 -3.0909 -1.6962 -1.9824 2.3022 -0.4575 -2.2366 1.1893 -0.8058 -0.806 -0.1031 -0.7758 -1.485 -0.4553 0.5479 -1.7447 -0.7364 -0.4514 -1.23 0.348 -0.04 -0.3402 0.3559 0.1583 -2.0332 0.1931 1.8629 -0.5644 2.5345 1.4961 0.203 0.0628 0.565 0.6109 -0.2974 0.7858 0.9028 -1.2504 1.15 -1.0033 0.1969 1.3509 -2.5082 -1.58 -2.7194 1.1221 1.1898 -1.9701 0.1031 1.2872 -2.0533 -0.4162 0.2261 -0.0474 -2.8975 -1.9953 -0.6818 2.2006 2.1388 0.0989 0.2608 -1.4473 1.686 1.4811 3.475 2.7518 0.08 0.9353 0.2343 -0.8411 0.6895 0.7934 -3.0658 1.6549 -2.1924 -1.7457 0.3895 1.6694 2.1439 0.4032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CDA00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.0404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18272363204961442340 10258939 38 16661750237181402204 10439779 11 17981313800896949203 10675989 125 18120665892376007892 11331351 85 18343018861428895654 11456790 92 18336557062722350547 12788726 201 18411707569103232102 13004483 165 18412536617902854942 13540713 5 18188504458834849788 13692114 37 17765162670393864609 13782708 43 17313384595429212859 14068700 675 18408881815640247970 14150022 121 18270109116383778418 14394314 77 18197492029503439850 14395042 24 18335700481821707145 14790565 3 17397267608262933292 15264996 151 18336554923385902065 15347590 135 18264188340915890690 15475509 84 18342173345550293712 17868525 174 18268146642494065969 17980427 26 17551220105376526613 19301679 30 18338237033920881690 19319366 153 17975987783883773332 21304303 172 18340767027270795566 21344244 181 11530755942974722280 21344244 78 18411411843319564562 21591340 35 17550391077951778961 21792964 463 17969243246462800324 21927370 108 18187358780377164578 22223350 30 17764566743612830618 22889206 1 17909537699374317128 23845131 108 17475794251982521377 345986 75 18188754077074242850 3552219 110 18186810162565976406 376196 1 16405355330869156117 4015057 19 18264761237803318779 4144715 1 18114751546495052507 508180 173 17622470623404097689 6009941 240 17531520985019237703 6086070 43 17984987248519183263 79837 15 17765713525122833089 9896288 288 18124309398800233810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.2 14.47 7.33 1.78 6.71 11.27 -0.16 -20.21 -6.63 0.77 -2.66 0.6 1.22 -2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1619.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 115 82 135 120 31 63 38 98 69 117 44 53 134 110 62 114 49 119 139 112 122 137 86 123 106 125 127 94 109 56 28 34 89 113 67 95 13 55 60 35 133 91 6 74 43 118 58 36 17 107 4 21 128 66 121 140 61 45 87 54 47 132 52 85 108 75 32 33 8 96 46 116 72 77 37 78 9 84 76 136 59 103 64 48 65 18 68 50 124 131 29 111 41 14 101 100 71 25 130 105 80 97 26 70 93 99 126 90 102 138 92 10 57 23 129 2 73 19 88 24 15 22 5 7 20 27 40 104 30 79 83 16 81 1 39 51 42 11 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 24 0.41 27 -0.15 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.08 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.28 4 -0.36 5 -0.66 6 -0.81 63 0.15 67 0.15 68 0.15 69 0.4 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 8 0.18 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 19 22 23 25 26 rings 5 7 10 14 17 20 rings 6 17 20 27 29 30 32 rings 6 31 33 34 35 36 37 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 38 1 1 0 0 0 0 0 1 1