70680669 -OEChem-03292401273D 48 49 0 0 0 0 0 0 0999 V2000 4.2033 -0.7795 1.0393 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 2.7225 -0.6294 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.0808 2.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -2.2127 1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -1.6279 0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -0.5311 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 0.6218 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 0.3869 0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 0.8477 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -1.2276 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -0.1972 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -1.0698 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 1.1407 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 1.0670 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -1.5011 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.7335 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.6044 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 1.6060 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.2123 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8336 -0.7404 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 -0.6548 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 1.0763 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4184 -1.7485 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2152 -1.1137 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 2.5130 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 1.0563 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 1.5805 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -2.1887 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 -0.6290 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -2.1147 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 1.8377 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 0.9474 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 0.3547 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 2.0778 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -0.5905 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -2.0383 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -2.1220 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -1.3023 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 2.6506 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2645 0.2412 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1279 -1.4984 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5122 -1.7542 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 -2.7646 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 -1.1580 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8280 -0.3764 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7996 -2.0882 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 3.3374 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5168 1.3368 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 70680669 > 0.8 > 1 158 138 116 88 108 119 63 16 114 95 2 147 121 159 39 118 153 100 55 90 92 122 146 86 128 85 96 124 77 87 105 162 130 126 111 69 78 151 59 131 120 136 61 82 93 81 20 155 62 123 52 71 143 10 106 115 127 110 68 132 40 76 113 84 6 34 98 161 25 74 38 149 42 33 65 141 56 91 72 97 26 29 101 23 145 19 102 142 13 150 30 83 156 99 144 15 139 57 148 32 104 152 3 67 54 109 157 50 80 107 41 125 154 7 43 14 58 47 112 21 31 17 79 133 45 24 89 134 37 35 94 48 160 140 18 60 9 49 75 117 70 51 11 64 66 103 46 129 5 36 73 22 135 4 53 137 8 27 12 44 28 > 27 1 1.45 10 0.36 11 -0.01 12 -0.15 13 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.17 2 -0.08 20 0.06 21 0.57 22 0.44 25 -0.11 3 -0.65 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.65 47 0.15 48 0.37 5 -0.57 6 -0.85 7 -0.49 8 -0.57 9 0.36 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 20 23 24 hydrophobe 5 2 8 19 22 25 rings 6 11 12 13 16 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436805D00000001 > 40.0433 > 35.54 > 10595046 47 18114179696957547240 11056379 131 18337677391276219205 11089746 13 12973604447594964108 11963148 33 18335411396475035611 12236239 1 17167857539616636553 12616971 3 13901900077533493164 12730499 353 17632293476509740314 12778500 126 13470416547501835350 13782708 43 18060134332581146471 13955234 65 16630232651004340394 14123256 34 18412550925055920987 14251764 30 17489590047719372421 14528608 73 17967541138496753428 14556957 393 16805610231279987877 14767858 380 17676213471800358439 15301273 46 17775289340110205437 15350500 55 12613336312266425118 15352257 5 17346600776625188727 18335252 98 18272376377974266310 20028762 73 18059847407386610615 20157964 124 14562532877607777778 20554085 129 8718550455018839941 21049683 271 18335142050137620557 21150785 3 16805323323011157025 21196832 93 17459764794558652139 21267235 1 18408608093670240025 21344244 181 17988656172587287094 21774942 28 13840528636963904727 21859007 373 12678646104353910425 22149856 69 18271813380169498377 2297311 6 18412269415492690261 2303208 19 17846498097569176845 23081809 10 17603866654923453625 23198884 109 14273730738773111227 23522609 53 18193302756858277889 23559900 14 18114459076296289521 249057 25 16950565433397032636 2838139 119 11674872321289340055 3004659 81 17748820856903462649 3009799 131 14418129617216490941 312425 54 15482662494531747887 335352 9 18334287679428502197 34797466 226 18342182180662089884 3633792 109 15358243906031627873 4325135 7 18186800296646048484 46194498 28 18342460348709538412 465052 167 18413387639823430907 504579 68 17313110726496191390 5104073 3 18199173019136079865 59755656 215 18408600358112977575 6700243 42 18122363284561759636 > 489.64 20.01 2.34 1.53 15.95 0.81 0.49 -9.93 3.77 1.41 0.32 -2.42 -0.75 1.33 > 986.335 > 290.1 > 2 5 10 $$$$