59996479 -OEChem-04242407553D 85 86 0 1 0 0 0 0 0999 V2000 -0.2110 -2.9125 -1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -2.1162 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -0.1902 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 1.6042 -2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 1.0779 2.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 1.8475 -1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 4.5953 -0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -2.1723 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -0.6484 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 2.8315 0.9095 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 -0.9754 -0.4955 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -2.3509 0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9030 -2.5322 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.9740 1.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5801 -2.9737 1.2655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0455 -3.2258 0.8179 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7533 -1.2611 1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -3.0963 2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -2.1204 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 0.0083 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -4.5582 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -1.1676 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -0.3094 -0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4956 0.2206 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 1.0877 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -2.0142 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 1.0785 -0.9285 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9555 -0.9471 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.1663 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.5170 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 2.3786 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 2.1135 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 -0.7152 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 2.9843 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 3.8786 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4079 -1.1991 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 2.5488 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 4.0717 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 3.0827 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -2.0364 -2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 5.3371 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 -2.9334 -3.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -1.2707 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -2.0708 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -3.6004 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -1.2513 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -3.9315 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -3.3530 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -0.9922 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 -1.9824 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -3.8351 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -2.6903 3.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -3.6212 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -2.1698 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -4.5612 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -5.3869 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -4.7704 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -2.5880 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -0.8206 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -2.4350 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -1.0374 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -1.9021 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 0.9049 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 0.1102 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.4884 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -1.2671 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 -1.4599 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 3.1589 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 2.1964 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 2.4528 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4129 0.0436 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 -0.5788 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 3.6854 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 2.1326 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 3.4731 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 2.8055 -3.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 2.2598 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 -2.2690 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 6.2022 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 5.4843 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 5.3373 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4517 -1.6249 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 -0.1538 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 -3.8722 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -2.7513 -3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 59996479 > 1 > 1 12 15 16 8 17 5 11 7 4 14 2 13 6 9 10 3 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 5 > 1 > 3 > 0 > 0 > 1 > 824 > 0393793F00000001 > 123.2531 > 71.052 > 10032420 55 18188475888011192157 11513181 2 17838622158630932902 12645989 146 18202006504046656758 13122387 1 18336839584626777696 1361 2 18196639899518237713 14068700 675 18060418036662110713 20764821 26 18337400447263016272 20775438 99 17766536316439741407 3298306 158 18335135427735191993 3493558 16 18115605733584758386 354706 35 18116994588041889076 4403749 210 16613340084267111777 44344687 77 18194112148726425303 45266715 3 18052806241942768821 463206 1 18337123297308174152 46939830 39 17095820849464159732 6086070 43 18260541268973014866 6608658 132 18340484474015038447 > 802.44 13.99 6.67 2.69 3.79 4.65 -0.41 -6.3 -9.84 1.72 1.3 -2.87 -1.43 -1.11 > 1640.162 > 458.9 > 2 5 10 $$$$