60193935 -OEChem-05102423403D 69 74 0 1 0 0 0 0 0999 V2000 -0.8493 -3.7591 0.5664 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -3.9633 2.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -4.8510 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 4.5953 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2194 -1.1178 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 3.0770 1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.3769 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 1.9738 -0.6716 N 0 0 1 0 0 0 0 0 0 0 0 0 3.4097 1.8060 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -0.3840 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.8066 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -0.9821 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 0.6406 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 0.1905 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 2.5820 -0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0710 1.5520 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -0.4132 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 2.8417 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 0.6326 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 3.7651 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.7225 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -3.2450 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 0.4282 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 2.5743 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -1.9398 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 -0.8792 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 -3.4688 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 -2.6128 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 2.7048 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 2.1918 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 -3.0601 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 -2.2042 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 2.4528 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0569 1.9397 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 -2.4279 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 2.0703 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0916 0.0103 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 3.1855 2.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -1.9473 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -2.2483 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -0.8457 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 -0.7069 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 0.2649 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 0.7126 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 2.9227 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 2.7207 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 3.9065 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 2.7399 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 3.4312 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 4.3932 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 -2.5684 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 1.2944 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -2.9527 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 5.3259 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -3.9529 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -2.4221 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 2.0837 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -3.2319 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 -1.7086 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 2.5326 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8864 1.6401 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 -2.1074 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2175 1.8724 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1038 -0.3615 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 0.7158 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1093 0.4911 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 3.4906 3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 2.2194 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 3.9684 3.1800 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 7 1 0 0 0 0 1 22 1 0 0 0 0 4 20 1 0 0 0 0 4 54 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 29 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 35 2 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 36 1 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 60193935 > 1 > 2 76 94 27 89 83 64 65 31 105 77 58 11 112 81 118 80 74 104 3 33 60 34 57 117 96 13 39 47 21 100 56 84 95 24 45 99 82 102 79 20 114 26 15 91 62 78 23 16 51 42 17 71 54 72 97 46 88 44 10 22 86 40 68 107 38 50 110 90 63 37 1 4 73 7 18 92 70 55 41 36 35 103 61 93 113 109 19 48 106 67 115 101 25 98 28 8 43 52 53 59 32 14 49 30 69 87 75 9 85 66 111 12 5 116 108 6 29 > 51 1 1.45 10 0.16 11 0.31 12 0.31 13 0.27 14 -0.16 15 0.45 16 -0.33 18 0.41 19 -0.15 2 -0.65 20 0.28 21 -0.15 22 -0.01 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.28 4 -0.68 46 0.27 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.75 8 -0.81 9 0.03 > 8.2 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 4 7 10 11 12 rings 5 9 14 16 17 19 rings 6 17 19 21 23 25 26 rings 6 22 27 28 31 32 35 rings 6 24 29 30 33 34 36 rings 6 8 10 13 14 15 16 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C8F00000002 > 107.4424 > 76.322 > 10305334 12 18199750255026498413 10581848 31 18340785762086861764 1100329 8 18410292501775203893 11007060 377 18338229376167558196 11456790 92 18191880131416093947 11578080 2 17845074333734208720 12156800 1 18193806384906932675 12440605 4 18119545472868384384 12608794 3 18193863598161521091 12645989 146 18195242454388921287 12788726 201 18269005343420704007 13140716 1 18339361868669728796 140371 6 17682683174385964660 14068700 675 18341611585081059111 14705955 166 18058995285890175090 14725015 67 18335982082143734123 14866123 147 18335698325742875650 15021287 119 17095246912815479188 15131766 46 15504665973636756694 15297060 5 18272932678991357259 15351339 4 18188190040853038387 15420108 30 18124320397968340355 15927050 60 18121493562401314966 16112460 7 18267024942543071187 17627616 140 17898560987147523131 18603816 31 16153428337722220720 19319366 153 17197150548205604057 20028762 73 18269832025867329687 20764821 26 18410022026636609765 20775438 99 16615006897198410063 21133410 90 17417805188632076977 21236236 1 18409164415571583151 23559900 14 18048591818453339794 244849 19 17488438910885684858 3383291 50 18048310043166899162 392239 28 18200889430503238113 469060 322 16805038514723594063 5080951 261 18192685952641429654 5104073 3 18338783577868203352 5171179 24 18127960009052745465 6376802 137 17988923418289119553 > 741.58 13.31 6.54 1.52 20.73 1.55 -0.72 1.75 -1.39 -6.98 -0.87 -1.76 -0.63 -1.32 > 1613.759 > 407.5 > 2 5 10 $$$$