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1 20 17 23 25 50 1 1 21 18 24 27 51 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 1.3106 -0.359 -1.617 0.5395 -1.2501 -1.7497 3.6991 1.5485 -5.0007 4.2608 3.6663 -6.1769 5.8819 4.7135 -8.3675 2.083 1.142 -3.7893 1.1402 0.5301 -2.5603 1.3998 -0.9808 -1.6425 0.8176 -0.2897 -1.9358 3.3022 1.6067 -4.9243 4.1726 2.187 -6.1032 4.62 3.196 -6.6842 4.5429 1.7102 -6.6278 5.4376 3.7279 -7.79 5.3603 2.242 -7.7335 5.8077 3.2509 -8.3146 1.2516 0.9781 -2.8046 2.4093 0.6695 -1.2356 -1.4014 -1.4395 -2.1138 1.8444 1.2558 -3.8114 4.1996 0.9089 -6.1829 5.648 1.8678 -8.1416 6.4439 3.656 -9.1756 3.7253 3.2835 -5.4431 6.4284 4.957 -9.1181 1.0699 1.7674 -0.2683 0.8126 3.4501 -1.5577 4.2445 -3.6479 2.2378 0.5627 -4.5738 -1.3161 -0.6049 -4.8721 -2.3392 2.6119 -1.4121 0.3096 3.1116 -1.0828 0.7342 2.5031 -1.311 1.4053 0.3585 2.8314 -0.512 3.2302 -2.687 1.1096 2.5766 -2.8703 0.5371 1.2674 -3.8064 -0.6551 3.291 -2.0895 1.2083 0.6728 -3.9618 -1.176 2.6963 -2.245 0.6875 1.3873 -3.1811 -0.5046 4.2012 -1.7299 1.4278 2.7447 2.8799 -2.3027 -1.2415 0.725 2.2968 1.7662 -0.657 -0.5974 4.3111 -1.3679 2.1369 3.2525 -1.6402 1.2099 0.9362 -3.2915 -0.8991 1.1109 -4.2921 -0.8169 -0.8498 -4.8386 -2.544 -2.4272 0.1158 -2.256 -4.5788 -1.1767 -0.3456 -0.5235 -2.2763 -0.1789 -0.2348 -0.9561 -0.512 1.6766 1.5852 0.8289 -0.2027 -1.8111 0.2624 -1.1728 -3.0755 -0.3577 -2.5502 -3.0261 0.66 -3.4749 -0.7321 -0.9531 0.0441 -1.5135 0.3005 1.0551 -0.1582 1.0004 0.8766 0.0688 0.5679 2.1944 0.8948 2.1049 1.8377 1.349 1.2401 3.1554 2.1747 2.7769 2.9771 2.4019 2.3446 -1.224 -3.8385 -1.1697 -2.8992 -3.2752 -2.6349 -4.0355 1.4958 1.0925 0.3082 -1.1426 0.7215 2.3458 0.7673 2.4532 4.0428 2.9955 3.6373 3.734 3.4043 2.8777 -0.8304 -1.8017 -0.905 2.4429 2.5262 1.4125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000085B700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 126.5599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18409731755640723370 12422481 6 18408876334967319948 12717326 69 18189063147716918707 12741549 16 15407829565868156926 13383668 262 16808453701261455659 13782708 43 16153978136723476009 14068700 675 17752218197098335975 14395042 70 18271264754048176672 14747281 78 13542470881749490303 15297060 5 17561071549647545994 19315092 285 17387147368054280567 21133410 38 17914588748913418090 27425 322 17701532046771683888 4112364 45 17917708002412040210 86090 222 17603307024942550538 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 884.83 18.3 5.78 3.85 43.49 3.38 -2.3 -0.02 21.56 -11.02 0.74 -2.01 -0.2 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1914.267 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 14 35 21 4 8 41 36 43 39 20 38 9 29 31 37 10 24 47 32 15 23 46 48 40 7 45 25 42 34 27 16 5 13 44 28 19 11 12 33 30 22 6 17 1 26 3 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 66 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.73 17 -0.73 18 -0.73 19 0.36 2 -0.43 20 0.36 21 0.36 22 0.28 23 0.28 24 0.28 25 0.66 26 0.66 27 0.66 28 0.54 29 0.54 3 -0.43 30 0.54 31 0.09 32 0.09 33 0.09 34 0.08 35 0.08 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.08 41 0.08 42 0.08 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.57 58 0.37 59 0.37 6 -0.57 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.45 71 0.45 72 0.45 73 0.45 74 0.45 75 0.45 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 31 34 37 40 43 46 rings 6 32 35 38 41 44 47 rings 6 33 36 39 42 45 48 rings 48 3 3 0 0 0 0 0 1 998