1299864 -OEChem-04262409323D 54 56 0 1 0 0 0 0 0999 V2000 -0.4129 0.3497 -1.1349 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -3.7316 -0.7235 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 2.8092 -1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -3.4145 0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -2.2115 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -2.2265 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -1.0713 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 2.2378 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4000 0.7005 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 2.7793 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 0.2234 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.1003 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 2.5593 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.0991 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 2.1846 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 4.3060 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -1.1718 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -2.2483 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -2.2647 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -4.5968 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 -0.8780 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 0.5643 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -5.7628 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 1.0744 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 1.3945 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 2.4145 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 2.7346 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 3.2445 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 2.5502 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 0.2560 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.3751 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 2.5131 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 3.1491 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.8995 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 2.6627 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 1.1145 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 2.3287 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8491 4.6937 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 4.7546 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 4.6543 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -3.1421 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -4.4493 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -4.7950 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -0.2650 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -1.2558 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 -1.4908 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -5.5692 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -5.9085 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -6.6850 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 0.4382 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 1.0095 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 2.8118 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 3.3812 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 4.2880 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 1299864 > 1 > 1 14 31 43 65 55 70 47 37 27 13 72 71 49 61 73 50 75 68 12 64 30 29 58 62 57 36 69 66 15 34 22 54 11 51 23 67 63 38 25 44 60 32 76 42 59 20 26 33 28 48 46 5 41 17 40 10 56 7 16 35 24 53 9 6 18 8 4 3 45 2 52 39 21 19 74 > 31 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.44 22 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.43 41 0.37 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.49 7 -0.73 8 0.28 9 0.18 > 9.8 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 22 24 25 26 27 28 rings 6 3 8 9 11 12 13 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 0013D59800000001 > 74.6354 > 45.77 > 12107183 9 18337942429533965890 12166972 35 18053939555579940259 12390115 104 18267028447642820092 12422481 6 18115008741652204752 13140716 1 18409440393470332702 14466204 15 18339357599367170240 14739800 52 18059281162749713464 14790565 3 18264489662541174060 15081414 286 18051979108461423167 15420108 30 18338221756805904266 15475509 8 17699024889598202822 15664445 248 18127139584970258182 17913733 40 18337942433439367740 20642791 268 18198047106481841770 20739085 24 18187083953714137020 21033650 10 17838644466822976188 21304253 13 18123748652212514282 21796203 349 17475274238780034283 235170 7 12966266217382436785 283562 15 18123183773871635247 3459 39 18201427129806044552 376196 1 18059298772473965588 469060 322 17832728016487089611 5104073 3 18334862684553374297 6371009 1 18121490521437667589 7808743 9 18271246135549824609 79837 15 18047193235082979050 9981440 41 18263928902836172019 > 556.36 12.1 7.2 1.2 4.59 8 0.25 -15.72 3.67 -4.15 1.51 0.68 -0.5 -1.68 > 1147.236 > 321.9 > 2 5 10 $$$$