46947860 -OEChem-04162408213D 53 54 0 0 0 0 0 0 0999 V2000 5.7302 -2.7612 -0.5959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -0.0945 -0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -1.9156 0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 0.9204 -1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 1.6769 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 -0.4657 0.9015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -0.2524 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -0.4212 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 0.1078 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -1.2785 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 1.1921 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -1.5387 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 0.8813 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 0.3824 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -0.7739 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 0.3705 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 1.0891 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 1.3381 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 0.4554 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 0.0924 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3671 -0.4727 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -0.1029 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -1.0928 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 1.2346 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 -0.7453 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 1.5821 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.5923 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 0.1495 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -1.3574 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 -2.0546 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 2.1680 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 1.2764 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 -1.5784 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -2.5085 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 1.6964 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.8849 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 2.1815 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 0.7958 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 0.8494 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 2.3594 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 1.4413 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 0.9939 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 -1.2620 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2647 1.1621 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 -0.4271 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -1.4103 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2431 -0.3465 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5555 0.0246 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2372 -1.5384 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 2.0640 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2598 -1.5044 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 2.6232 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9387 0.8630 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 46947860 > 1 > 10 47 15 126 122 85 140 94 19 27 131 148 64 135 149 147 12 145 20 66 153 8 155 101 118 60 144 65 98 141 87 88 116 41 134 37 17 56 69 136 117 146 77 120 124 50 105 78 138 79 32 97 137 92 125 128 143 113 93 73 76 150 112 133 31 34 25 22 70 106 103 109 82 132 81 115 53 33 29 95 119 42 86 152 91 57 23 130 110 16 107 90 114 36 67 62 154 51 2 18 96 156 49 40 30 89 13 35 44 14 151 7 3 84 21 121 72 129 75 111 68 108 127 38 5 45 99 6 46 48 4 100 39 1 74 43 54 102 71 28 63 83 26 104 52 61 139 123 59 9 11 58 24 55 80 142 > 28 1 -0.18 12 0.3 13 0.3 14 0.36 15 0.57 16 0.66 19 0.69 2 -0.43 20 0.28 22 0.12 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.57 43 0.37 46 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.73 8 -0.55 9 0.06 > 10.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 3 14 17 18 hydrophobe 6 22 23 24 25 26 27 rings 6 6 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CC5E140000000A > 81.8913 > 40.648 > 10 15 8646770001823729019 10066227 49 18271807869737838255 10165383 225 13912321287776139497 10299344 5 17632859724401998133 106641 1 13039183710948839114 10670039 82 18261670386084499581 10835480 77 18337394950264182808 11135609 127 18188493613985067996 11315181 36 18342463664033419993 12082328 90 18343018862029963821 12166972 35 16272206409964949512 12516196 113 16773796987558894568 13533116 47 18131073689392992530 13540713 4 17983008148752780427 13668630 136 15841837750274329668 13885169 127 12967139298429520947 14068700 675 16415479363649599849 14150022 121 11819261240980726543 14251764 18 17988649592263872041 15048467 5 14056720140803019425 15183329 4 18409168792559696970 15198563 99 18115307769691360868 15247644 1 15985108505262610910 15461852 350 14851894668937071281 15716309 27 10087640394536117337 15849732 13 18113901580302098295 1754911 235 18260258656488399143 18006028 8 17561366179792319704 1818759 1 16630811027910427567 21150785 3 18343300374853933565 21267235 1 18060418032799289833 21344244 246 17917435272031865222 21792961 116 18408045104751162955 2215653 11 18342177765503988898 22224240 67 10809344438736873137 23081809 10 17703517605941449048 232437 2 17989486343279728463 23559900 14 18270677687716582912 23576562 1 17896317094821732893 246663 6 15410896271233162893 249057 3 18113901597840721717 3009799 131 18113900468048194292 335352 9 18408324405941418117 3633792 109 18410295783135284944 4073 2 18041851722265512338 4325135 7 17489590064746416916 4340502 62 11240000053534611076 4874694 18 18410290333555353554 5283156 175 17489870432032917481 5758199 1 14345792747351909905 5937810 71 18188202084732848493 59682541 35 9799684909534948093 59682541 52 18409732846699586090 5969126 39 17203328884119571033 59755656 215 18186519873715071562 9953998 17 9223226352360908093 > 519.1 26.09 1.81 1.15 11.7 0.76 0.11 2.19 -11.76 -2.61 0.02 1.14 -0.2 0.61 > 1066.931 > 297.7 > 2 5 10 $$$$