9971539 -OEChem-04192420123D 43 45 0 0 0 0 0 0 0999 V2000 0.7915 1.0600 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 1.0095 -0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 -0.2628 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 1.0941 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 -0.1520 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7656 -1.5330 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.9409 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 1.0504 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 0.8754 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 0.8302 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.8207 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 0.9428 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -0.4222 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2820 -1.4306 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.4628 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 2.0062 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -1.6254 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 0.7403 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 1.9661 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 -1.7055 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -2.8510 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -2.8910 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -0.7666 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 -0.9019 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 1.6044 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.7424 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 0.4373 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 0.3855 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 -2.1292 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 -2.0659 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 1.1517 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 0.8215 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 0.7273 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6137 -0.8653 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 -0.9320 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7281 -2.4288 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 2.9693 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -1.6404 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.7328 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 2.8893 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -1.7606 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 -3.7744 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -3.8456 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 9971539 > 0.8 > 1 85 11 86 84 18 92 60 57 22 46 78 76 112 41 5 51 104 74 68 14 40 118 97 42 50 44 108 124 8 70 23 63 61 73 58 80 45 4 9 82 67 35 59 100 13 69 36 107 33 54 52 71 32 109 55 16 20 49 72 37 111 48 3 89 17 126 30 90 87 125 53 88 12 28 116 120 93 96 81 99 117 43 21 94 106 2 98 119 38 121 102 75 56 15 103 105 19 7 66 64 25 83 95 113 62 127 91 101 39 31 114 6 65 115 10 34 29 79 24 27 123 110 77 26 47 122 > 26 1 -0.57 10 -0.15 11 0.09 12 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.26 40 0.15 41 0.15 42 0.15 43 0.15 7 -0.09 8 -0.3 9 -0.3 > 6 > 6 1 1 acceptor 1 14 hydrophobe 1 2 cation 5 2 7 8 9 10 rings 6 11 13 15 16 18 19 rings 6 13 15 17 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0098275300000001 > 47.1583 > 30.472 > 10498660 4 14418434156252061428 10595046 47 18410860953813976185 11089746 13 10735884958973311653 117089 54 17770512940634422175 12107183 9 17764877888033750105 12236239 1 17917434173215977744 12553582 1 17060326393178579532 12623949 98 18340776948650947119 12633257 1 16917064499630607639 12730499 353 18336829783674886088 12788726 201 17489596623245945641 13009979 54 17558270917606577202 13073987 5 18131069316446612801 13533116 47 18342457067153336339 1361 2 18114749346732903044 13955234 65 18200021966830531728 14576447 43 18340209566834256662 14617045 38 18410858797861583047 15348495 7 11743831504618911141 15352257 5 18409449215776406579 15475509 35 18130781257237532115 15537594 2 18202560717936078711 17492 89 18126004867046741302 17844677 252 18409453557587533357 20281389 69 10735886071565007127 20645477 70 18334856087277742264 20715895 44 8286209353067003079 21267235 1 18130511842908497846 21344244 181 18040722467657227331 21344244 246 18339373959899693822 22950370 63 18341896268952546273 23516275 137 17986138299660630575 23522609 53 17985857967324257489 23559900 14 18336540603859357145 239999 70 17749105625255147009 2838139 119 9511464395124370747 3323516 105 18260548879569750992 33382 64 18412829079700996259 3411729 13 15840405159933149128 3472631 163 15285935714011387100 34797466 226 17458346377261127701 4340502 62 18342167917070347064 439807 62 18408041789136844515 46194498 28 17822291313901923789 465052 167 18059858359220100255 5104073 3 17846214415332879985 5281201 14 18041843900729211052 54039377 194 18129947776264171118 57527295 17 17460599104898213256 6025842 7 18409169948075009884 6327066 14 17607822900357547652 7970288 3 17834957469254422646 9841814 1 16630513042979275872 > 441.9 15.86 2.62 1.13 37.06 1.73 0.23 9.27 -1.95 -3.1 0.01 -0.25 -0.38 0.21 > 954.965 > 246.1 > 2 5 10 $$$$