124400000 -OEChem-10101909043D 63 62 0 1 0 0 0 0 0999 V2000 -2.6905 4.7100 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -1.7514 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 0.9989 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -1.9375 -0.6295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 2.5547 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 1.0394 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -2.8620 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -2.4126 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 3.3134 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8723 0.3011 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -3.2506 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -1.9564 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -1.2167 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -2.2084 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 2.9854 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -0.6669 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -1.4236 2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 -1.6957 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 0.7822 -0.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0253 2.5856 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.1362 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -1.2853 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -3.3970 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 2.2603 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 1.5360 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 1.8611 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 2.9508 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 2.7652 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 0.8307 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 0.6449 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 -2.0534 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -3.7185 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -3.2332 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -1.5799 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 3.1725 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 0.6405 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 0.5589 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 -4.1090 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -3.6195 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -2.7945 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -1.1709 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 -1.8737 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 3.0848 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -0.8016 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -0.8614 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 -2.1907 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -0.5561 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -1.1144 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0176 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 1.4612 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 5.1942 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 2.4809 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 1.0573 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 -3.7686 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 -3.8131 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -1.5779 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0531 -0.1982 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2739 -1.6450 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7752 -3.7073 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 2.3522 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 1.6235 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 1.7683 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 0.8040 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 51 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 63 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 18 2 0 0 0 0 14 42 1 0 0 0 0 15 20 2 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 59 1 0 0 0 0 24 26 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 124400000 > 1.4 > 1 40 63 127 102 60 81 80 89 124 99 115 49 106 5 71 97 20 107 72 98 129 104 4 27 66 61 109 117 36 56 95 123 84 47 112 114 54 59 86 44 10 43 74 58 17 22 118 111 91 29 53 75 103 100 119 82 30 34 83 42 108 122 55 41 87 33 12 18 76 126 92 35 46 101 45 105 65 110 85 78 64 125 51 62 120 25 52 28 96 15 9 79 68 121 113 128 19 67 8 6 90 88 2 93 50 48 26 69 70 31 38 13 7 94 16 37 39 77 73 11 24 14 21 57 23 3 32 116 > 30 1 -0.68 10 0.06 11 0.14 13 0.57 14 -0.29 15 -0.29 16 0.14 18 -0.29 19 0.42 2 -0.57 20 -0.15 21 -0.29 22 0.3 23 0.3 24 -0.15 25 -0.15 26 -0.15 3 -0.68 4 -0.66 42 0.15 43 0.15 49 0.15 51 0.4 52 0.15 53 0.15 60 0.15 61 0.15 62 0.15 63 0.4 9 0.42 > 15 > 7 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 5 7 8 11 12 14 hydrophobe > 26 > 2 > 0 > 4 > 0 > 0 > 1 > 1 > 076A318000000001 > 25.5377 > 35.522 > 11186622 123 18336543807239795682 11513181 2 18269280066730359750 13631057 29 18342175565938083433 144659 178 18261405437915136580 14681490 219 18409727383026405947 14931854 50 18187351165394471463 15183329 4 18409731793878944738 15968369 153 18272078453019643178 17909252 39 18272366464578064570 20028762 73 18342174526650280956 21197605 99 18342174484365532022 338550 245 18262526892704511108 444735 86 18335132081586247482 59755656 215 18336261327467753447 7970288 3 18268707380576071485 > 512.48 17.37 5.5 1.14 4.37 2.13 -0.37 -9.24 6.94 3.93 -0.18 -0.1 -0.49 -1.38 > 969.722 > 315.5 > 2 5 10 $$$$