6918639 -OEChem-05042421223D 59 62 0 1 0 0 0 0 0999 V2000 2.7953 1.9474 -1.4213 P 0 0 2 0 0 0 0 0 0 0 0 0 3.8223 -0.6920 -0.6239 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.3257 2.6973 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 4.0246 2.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 1.5890 2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -3.0017 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 2.6554 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -3.9412 2.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -1.7732 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 0.5000 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 2.7162 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -0.0314 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 1.9005 -2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 -1.2450 -1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 0.8675 -0.4217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -1.8842 3.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -0.6893 -1.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 0.1702 -1.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -1.8093 -2.8331 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -2.8666 -3.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 2.8922 1.9814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8594 1.7080 1.7235 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3448 3.1441 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3970 2.0357 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5741 -2.2504 2.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3785 -2.1406 1.1620 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7828 -2.5331 2.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4150 -1.8590 3.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 2.3698 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -1.3707 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 0.0616 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 0.3759 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 -0.8969 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 -1.8577 -2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 -0.8130 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 2.7139 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 0.7776 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 4.2099 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 2.7228 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -3.2928 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -1.1105 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -2.2084 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -2.3613 4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.8163 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 2.6619 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 1.2962 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -0.9687 3.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -1.4881 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.3135 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 4.7750 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.4886 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 0.8319 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -2.7566 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -4.1204 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -0.8058 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 2.7374 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 0.5734 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -3.5536 -3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -2.9050 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 30 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 18 35 2 0 0 0 0 19 34 2 0 0 0 0 19 35 1 0 0 0 0 20 34 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 29 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 35 55 1 0 0 0 0 M END > 6918639 > 1.6 > 1 82 70 29 37 95 46 61 20 90 36 101 23 98 55 8 100 3 38 66 62 24 68 71 78 79 32 86 41 92 93 81 87 31 4 59 58 73 6 56 35 26 48 96 51 85 63 69 83 11 22 28 14 54 72 27 91 53 7 99 33 75 89 94 97 30 65 42 16 50 17 49 52 18 9 5 76 47 74 34 43 57 13 25 60 67 21 44 39 15 77 12 64 88 10 19 45 80 84 2 40 > 46 1 1.51 10 -0.54 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.62 2 1.51 20 -0.9 21 0.28 22 0.28 23 0.28 24 0.54 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.15 56 0.5 57 0.5 58 0.4 59 0.4 6 -0.68 7 -0.55 8 -0.68 9 -0.55 > 11 > 23 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 18 19 35 cation 3 19 20 34 cation 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 19 31 33 34 35 rings > 35 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 006991EF00000001 > 36.8904 > 117.024 > 12156800 1 16845305929589445339 12539773 59 18340478955161047189 12788726 201 18202014255998486348 133893 2 17320929405400028351 14279260 333 17828506678111623278 14856354 85 16456295111857680299 15297060 5 17271151021938433785 17921350 177 16463334159522758638 20587220 17 16905273560426307187 20600515 1 17334153140998913791 20764821 26 17329146287379825284 238 59 17530958051617210296 35225 105 17754779139587666847 4409770 3 16822773947124330044 469060 322 17608905626587563258 > 627.66 6.67 4.75 3.81 3.74 0.93 0.65 0.31 -3.71 -0.29 2.53 -1.25 -2.08 -3.56 > 1307.164 > 359.2 > 2 5 10 $$$$