60469547 -OEChem-04192414343D 61 63 0 1 0 0 0 0 0999 V2000 2.7765 2.6166 0.9189 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 2.7899 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 3.6560 0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -1.6061 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 0.7041 -1.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 2.1639 0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 0.1163 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 1.0912 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 1.6790 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 1.1888 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 1.7883 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 0.5792 -1.9789 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7834 0.1407 -3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 1.1317 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -0.4476 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 0.1287 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 0.9603 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -1.2169 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -1.0456 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -0.2140 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -0.5202 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 -2.4725 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -3.5522 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 0.1846 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 -1.8706 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 -4.8170 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 -0.4608 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 1.6314 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7585 -2.5161 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 -1.8112 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 0.3545 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 2.0535 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 2.6667 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 1.3784 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 0.2009 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 1.5241 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 2.5531 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 0.8251 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 1.5444 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 0.9628 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -0.2283 -3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -0.6824 -3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.2391 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 1.7264 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 1.0989 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -1.8208 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -0.3366 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -2.2526 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 -2.8561 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -3.8013 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 -3.1707 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -2.4888 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 -4.6095 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -5.2462 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -5.5672 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8943 0.0729 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 2.2253 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3085 1.7777 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1639 2.0302 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -3.5677 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6230 -2.3139 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 60469547 > 1.4 > 1 43 64 93 82 70 61 107 35 48 30 101 34 50 114 55 102 33 74 13 41 104 10 22 38 53 28 65 108 29 109 44 37 66 36 113 56 97 77 63 42 115 78 49 111 103 17 112 54 19 45 81 5 12 25 76 67 85 68 11 94 71 95 9 79 99 62 14 52 96 69 32 16 110 92 7 84 15 72 27 31 80 88 83 58 73 91 26 23 86 39 98 105 47 20 60 87 21 100 8 2 75 57 59 51 24 4 46 106 18 90 40 3 89 6 > 36 1 1.45 10 0.36 11 0.36 12 0.33 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 0.12 22 0.14 24 -0.14 25 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.65 30 -0.15 4 -0.57 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.81 52 0.15 56 0.15 6 -0.85 60 0.15 61 0.15 7 -0.55 8 0.27 9 0.27 > 9.2 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 14 16 17 18 19 20 rings 6 21 24 25 27 29 30 rings 6 5 6 8 9 10 11 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039AB12B00000001 > 65.986 > 45.688 > 10319926 262 18411147952656206117 10692045 39 17489598843976295599 10764073 3 18270122305969998605 10883706 89 18199199403921687713 10904742 38 10591459712449712582 10928967 22 17750211721057518171 11089746 13 12535363310504175373 11135926 11 18196355122033884612 117089 54 18126012568298156046 11991303 11 14637081888138789575 12107183 9 17989205932463065113 12128747 34 18412266155575583161 12342043 65 18260263040653164220 12422481 6 18412823594980579103 12623949 98 18115026423726191534 12633257 1 16916781941547223973 13383661 66 18189622653154489490 13533116 47 18339363066707089864 13673619 4 18040713658261947380 13782708 43 18187079572805537139 14251764 30 18334295327673492678 14347424 109 18130785680790083576 14420673 8 18335139739866558723 14556957 393 13334728008189223855 14767858 380 13912323481918819605 15301273 46 17676482874647314845 15350500 55 11599710780367744474 15352257 5 18113620101152090235 15475509 35 18339083795206629738 15669420 48 15719683129863292958 15728490 83 17836363753511616838 16120349 189 9366472930688557514 16708801 149 13973696073798764115 1813 80 16298657395691251269 19246450 95 17273695343173529859 19303781 99 18120921825583460382 20554085 129 14476962260116576279 20715895 44 12823302311863578402 20775530 9 18126550234047728502 21315759 148 18189334752774289673 21421861 104 17918274281556427244 21641784 216 13912590654934140263 21968339 14 8430324528326411918 22033318 11 17844554174271199033 2260408 40 18339631339466483824 2303208 19 17894905252650068541 23516275 100 10879983645300845994 2748736 6 13614517472065141587 2838139 119 10519992551754846639 3117164 225 18342174505418134759 3459 39 14620799262896718139 3862424 121 15285942302639166163 4435113 14 18114194067475612723 46194498 28 17821444669338492676 474113 269 18044376261720792547 5104073 3 17130701863337981549 513202 73 18336831892604360681 6669772 16 13119154562717337166 6700243 42 17096359549774076390 7918774 8 17095798906275607733 86090 222 17749105608212571762 9980921 177 18270416988429846521 > 588.68 19.2 4.14 2.17 15.38 2.88 -1.18 16.83 7.48 -7.82 0.32 0.93 -0.6 2.95 > 1218.648 > 337.7 > 2 5 10 $$$$