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2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 13 18 1 1 12 1 20 10 43 2 1 14 11 15 19 44 1 1 16 1 17 22 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 77 78 79 80 0.4102 -1.0275 -1.14 0.8598 3.0511 3.4171 -3.9611 0.0537 -5.4493 -0.7899 -2.1561 -0.9026 0.1903 -2.0307 -1.0173 1.2517 1.1256 -0.1997 -3.4013 -1.7615 1.0516 2.6826 -4.2728 2.2201 -0.589 2.3519 -6.4688 4.3824 -6.2549 3.7175 4.323 -6.2292 4.7094 -5.9542 -7.5612 5.6121 4.1104 5.9159 4.414 5.3168 -2.5939 -2.8577 -1.325 -1.6501 0.9695 1.8478 -3.893 -3.3076 -1.2315 -1.9877 -2.7243 0.5919 1.3554 3.3683 2.7433 -5.6173 -1.33 -0.5175 0.374 1.5674 -7.4389 -6.4587 5.0857 4.46 -7.0404 -5.3032 4.2004 5.3361 -5.4281 -5.9118 -4.9942 -6.7343 -7.7056 -8.4086 -7.593 6.0868 3.4303 6.6194 3.9532 5.5545 1.9051 1.7788 -3.7586 0.4468 1.4777 -3.5154 -1.0748 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-1.8041 -1.7307 -2.205 0.2071 0.7369 1.4023 -0.1105 -0.1401 0.9596 0.3286 1.8993 -0.1068 -0.6991 -2.5189 -3.099 -4.0202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443021400000014 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.4956 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 769 17917150481735780387 10721379 63 18337113359091214006 10816530 90 17845377648672145405 10906281 52 17968100875250225868 11445158 3 17690302411935841176 11513181 2 17701795852432299767 11578080 2 18188217584256780843 13782708 43 12895075089746226925 14295346 376 18271254910584832499 14840074 17 17749661974392766221 14931854 50 18058748991233288820 19309040 13 16589443101833937612 27425 322 17240760735321469802 437795 70 17917996126484168617 513532 50 16987418992326477107 5265222 85 17831583446051488132 57527295 17 18129937992143807447 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 772.13 14.85 4.93 2.78 16.83 3.26 0.27 -11.05 -8.61 -4.31 -0.41 -2.16 -1.58 -2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1629.778 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 429.5 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 20 15 1 47 34 51 41 56 42 49 50 29 52 44 18 59 28 13 19 31 25 53 40 43 38 36 23 35 58 21 54 14 17 33 60 10 5 46 45 9 39 24 37 48 30 8 7 26 2 57 55 12 6 32 27 3 22 16 11 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.56 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.57 16 0.42 17 -0.29 18 0.66 19 0.06 2 -0.43 21 0.48 22 0.28 23 0.57 24 -0.04 25 0.28 26 -0.15 27 0.3 28 0.42 3 -0.57 30 -0.15 31 -0.01 33 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 46 0.15 5 -0.56 56 0.37 6 -0.28 60 0.15 67 0.15 68 0.15 7 -0.57 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.47 80 0.15 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 32 34 35 hydrophobe 5 6 24 26 30 31 rings 6 1 10 12 13 16 17 rings 6 33 36 37 38 39 40 rings 6 8 10 11 13 14 15 rings 40 4 4 0 0 0 0 0 1 4