24978678 -OEChem-04262404073D 64 66 0 1 0 0 0 0 0999 V2000 2.4415 -3.2875 -1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -2.8613 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 0.1898 1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 2.0792 1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 3.3220 -1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -1.7352 -0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 -2.6669 0.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -3.1178 0.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6216 -1.8280 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -3.9713 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 -2.9717 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -2.8785 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -0.5299 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -2.3912 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 0.4037 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 -0.2913 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 -1.0421 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 1.5760 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 0.1208 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 0.8809 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 1.8147 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 0.5716 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 0.7452 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 0.1383 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.6467 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 1.8204 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 2.2712 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -0.0904 4.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 1.9103 2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 3.1666 -2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 3.0049 3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 4.0006 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 -3.6203 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -0.9506 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -1.9424 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 -4.6152 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 -4.5884 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.7266 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -2.4426 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 -3.1915 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -0.9806 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 -0.9123 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -1.0288 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 2.3259 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.0715 -3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 2.7310 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 0.0496 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.4027 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 1.0754 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -0.6840 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 2.3017 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 0.7341 4.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -1.0038 4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.1754 4.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.9297 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 1.9927 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 3.5004 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.1161 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 2.8951 4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 3.9906 3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 2.9829 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 3.8727 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 5.0616 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 3.7265 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 24978678 > 1.2 > 1 77 42 33 87 101 45 106 118 48 84 104 63 5 50 82 86 39 109 18 98 47 60 114 112 59 100 111 113 4 115 72 117 26 105 31 57 54 88 99 8 107 16 10 43 108 11 75 29 103 116 58 80 51 69 3 97 28 34 110 36 89 40 102 90 68 2 23 85 9 66 41 70 6 79 61 38 96 37 46 27 32 78 17 93 13 73 94 71 15 21 52 83 62 76 12 30 92 81 7 91 19 55 35 49 25 67 95 44 53 74 22 14 24 65 20 56 64 > 37 1 -0.57 10 0.06 11 0.57 12 0.57 13 0.12 14 0.3 15 0.08 16 -0.15 17 0.14 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.08 29 0.28 3 -0.36 30 0.28 38 0.37 4 -0.36 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 51 0.15 6 -0.48 7 -0.73 8 0.06 9 0.3 > 12.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 13 15 16 18 20 21 rings 6 19 22 23 25 26 27 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 017D24F600000001 > 99.815 > 45.678 > 10498660 4 18335427893380141631 11513181 2 16694986446094864702 11578080 2 17549243849696423176 12156800 1 16961201184822532652 12539773 59 8252491102207992004 13122387 1 18335710454899019957 13615921 28 17054407563145772688 13726171 33 18262811794759545737 13947920 24 17909012111631488892 14114207 22 15461492776675573905 14117953 113 18261105219479074149 15297060 5 18056220160953361128 161222 619 17342633880506482929 17492 54 17825400827501082949 20600515 1 17908419500464648360 20764821 26 18059286673313936938 23559900 14 18194113011127972183 238 59 17755027393192679941 25222932 49 17242186858022373699 35225 105 18343576360989092980 469060 322 17972342842966401947 513532 50 15447716381306266100 > 619.24 6.46 5.34 3.25 2.36 1.1 3.04 0.24 -0.75 0.77 -2.58 -2.92 -2.39 0.32 > 1299.318 > 349.3 > 2 5 10 $$$$