70292601 -OEChem-04262422253D 47 49 0 1 0 0 0 0 0999 V2000 -4.1343 -2.0328 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 0.3232 -0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 2.2437 -0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -0.1466 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 0.0957 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.2138 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 0.9386 1.0269 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1155 -0.9468 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 -1.2557 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 -1.0169 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 0.9975 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 0.7512 2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -0.0839 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 2.1282 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.0063 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 1.1928 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -1.0835 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 1.2693 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -0.9794 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 0.1987 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -3.2036 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9599 0.8304 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -1.1275 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 0.0583 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 1.0951 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 0.7673 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -0.4902 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 1.9114 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -0.7069 -3.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 -1.9305 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.2576 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -1.2325 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 -1.8188 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -0.0793 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.2719 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.4233 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 0.9912 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -0.9949 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 3.0111 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.9774 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 2.1849 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -3.9383 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -3.0086 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -3.6509 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 0.1753 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6896 1.8445 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9358 0.8638 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 70292601 > 0.8 > 1 20 14 11 8 12 15 16 19 10 21 17 7 18 5 9 13 23 6 4 2 22 3 > 18 1 -0.36 11 -0.14 13 -0.15 14 0.16 16 0.31 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 3 -0.62 38 0.15 39 0.15 40 0.15 41 0.15 7 0.14 > 5.2 > 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 6 15 16 17 18 19 20 rings 6 3 11 13 14 15 16 rings 6 4 5 6 8 9 10 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0430947900000001 > 74.9384 > 35.558 > 11128504 68 16805608079189940222 11543360 7 14635143568717277513 11796584 16 18411419505778824290 12236239 1 16950280676474210404 12390115 104 18194117422634995693 12553582 1 18114165441971569953 12616971 3 16081078286254321442 12788726 201 17677325000931920569 13402501 40 18272654532419537590 13533116 47 16630520747823361672 13544592 145 18272649047724623049 13544653 18 17489593346496985112 13914758 101 16271932567598706441 14251751 18 18410294727000838134 14386348 63 18272368663722353182 14617045 38 18336548231304478515 14790565 3 18046626707828170173 15475509 8 18267877094541706093 15537594 2 17676201360403969523 15880784 105 16916774236807943855 16752209 62 18114171991406475120 17804303 29 18335415807595345409 17870717 6 18409173190316272079 19141452 34 17846491560808300711 193927 3 17918004862526048934 19862831 5 17385725790135332760 200 152 16773790377155871624 20374829 77 18410855456033758574 20403669 9 18201719518542021670 20645477 70 17632567258677829940 21065201 7 18336536175040790808 21267235 1 18261111916050441211 21307412 95 18342182133175051911 21315764 119 18115027381567514150 2215653 11 18201432563070931885 23175994 123 17846776317140330801 23379529 103 17974579301078395187 23557571 272 18342452591623912072 23559900 14 18410288151020760168 23569943 247 17914898639236556375 2838139 119 14418132954812515614 3004659 81 18186241719349142766 335352 9 18335416868710691781 345986 75 15697438789805085010 3633792 109 15051457038479847973 44062 13 18336266829432038647 5104073 3 18263352754585595345 59755656 215 18339358570129512183 6823239 73 18410851105437603544 9709674 26 18119525685615837203 > 436.03 12.77 2.19 1.52 0.85 0.96 -0.25 5.14 3.06 -2.12 -0.29 2 0.01 1.95 > 928.851 > 242.4 > 2 5 10 $$$$