56844185 -OEChem-05122401303D 74 78 0 0 0 0 0 0 0999 V2000 12.2101 -0.0997 1.3426 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.6408 -0.6874 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 1.3055 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -3.2154 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 1.3689 1.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3634 -2.5670 0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 -1.1052 -0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 1.4521 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 2.2465 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0794 -3.1418 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2789 -2.6093 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9101 -3.9677 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 0.7200 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4685 -3.5060 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5527 -1.1955 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -0.7981 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 1.1633 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -1.5651 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 0.3281 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 1.1932 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4020 -0.3101 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 -2.0135 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3976 0.7464 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 -0.5185 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4815 -1.5111 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.9113 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 1.5948 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 0.3298 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 1.3865 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3582 -1.0420 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8643 -1.5033 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 2.1558 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 2.1195 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 2.8169 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 2.6084 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 2.5722 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 3.3018 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6176 -0.5649 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1238 -1.0263 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 2.1838 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0003 -0.5571 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5320 -3.4834 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 -2.5617 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6944 -1.8493 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7488 -4.0826 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2581 -4.8310 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 1.1955 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1377 -4.3680 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3201 -3.0398 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7821 -3.8330 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -1.1140 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 -1.0724 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 1.0609 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 2.2233 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -1.4172 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -2.6376 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2068 0.6242 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 0.5085 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 1.2941 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2474 0.9175 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2963 -1.3231 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 2.4138 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 0.1075 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0694 -1.0429 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 -1.8662 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 2.0176 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 1.9324 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 2.9862 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 2.7940 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 2.7290 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 3.9250 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 3.9750 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3004 -0.1994 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4222 -1.0200 3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 40 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 59 1 0 0 0 0 9 29 1 0 0 0 0 9 40 1 0 0 0 0 9 68 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 28 2 0 0 0 0 24 61 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 38 1 0 0 0 0 30 64 1 0 0 0 0 31 39 2 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 36 2 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 40 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 41 2 0 0 0 0 38 73 1 0 0 0 0 39 41 1 0 0 0 0 39 74 1 0 0 0 0 M END > 56844185 > 1.4 > 1 115 73 91 109 134 60 39 69 108 8 106 66 33 111 70 89 47 97 87 114 92 102 36 20 86 53 113 29 46 35 22 131 74 55 19 95 79 45 72 117 7 34 96 90 65 5 100 94 59 24 9 61 130 85 14 31 107 77 15 122 129 83 133 52 75 103 132 135 37 57 123 127 126 120 110 76 98 51 112 41 82 43 27 16 42 32 38 13 17 128 116 67 118 81 93 58 23 25 99 71 125 3 105 50 2 11 49 4 30 84 80 28 18 121 6 88 63 26 104 10 124 54 56 119 48 40 64 78 101 21 68 62 44 12 > 58 1 -0.19 10 0.05 11 -0.2 12 -0.2 13 0.06 14 0.3 15 0.54 18 0.3 19 0.3 2 -0.57 20 0.57 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.09 26 0.12 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 0.2 38 -0.15 39 -0.15 4 -0.57 40 0.57 41 0.19 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.57 59 0.37 6 -0.51 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.66 70 0.15 73 0.15 74 0.15 8 -0.55 9 -0.55 > 13.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 6 21 23 24 27 28 29 rings 6 25 30 31 38 39 41 rings 6 26 32 33 34 35 36 rings 6 7 13 16 17 18 19 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 03635F9900000001 > 124.0345 > 50.748 > 10100884 174 18408887369154801083 10162869 55 18113624461461657004 10190206 1 13334730211860413533 10920273 25 9583520928141443183 11409948 41 16153699874735016944 11409948 8 18131625691617117128 11478447 62 17894624847204760114 12013929 112 11097858467645693632 12013929 27 18188491393518001069 12013929 94 18343023268782434248 12120059 9 17967536813064045952 12522641 68 11602823519424943353 13974486 7 18269271439185748679 14359421 15 18188492493346789307 14918687 75 18410855473836074644 15247644 1 18262515885431741138 15399244 38 18342454803484974343 15706992 2 11600001068100329541 16992610 120 9079114462128904072 2026 5 18335144185653511035 20609170 45 7925372740157091576 21095123 293 9583514313596479735 21130935 74 18052822443371305242 212700 22 18412824664575174343 21585482 111 9223235143847810919 21781055 127 12679458712615238712 21792938 169 18188770678035971804 21867126 195 18409726283556918141 22002106 203 18334011700854636090 23528940 14 18335981987633361354 24203241 11 18342171194046290390 2835820 33 18342738499423291904 3711267 37 10447925096540780387 3986486 107 14634863155098778999 4149490 64 18412259562970010672 4173938 188 18341610409140936744 4339292 15 18040997332246420652 4353968 344 18113896045012803021 44280117 145 18335985268445686765 44802255 64 12757156784197979721 57303763 176 9007067860019776748 57303763 39 18413110585438764894 5937810 71 10665222636769850575 6201320 221 15213847226722359112 9962374 69 18259706709851371388 > 793.09 48.62 4.25 1.56 28.19 1.62 0.04 47.18 -13.85 -9.79 0.65 1.44 -0.07 -2.34 > 1707.944 > 435.3 > 2 5 10 $$$$