44622866 -OEChem-05231310503D 60 63 0 0 0 0 0 0 0999 V2000 -2.6131 0.7755 -1.2469 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 0.7451 -1.9025 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 0.1005 2.4390 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -4.0613 -0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -1.4886 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.1521 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 0.9789 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 1.0303 0.4918 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -0.1997 0.8199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -2.3054 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -2.2402 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 -0.2689 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -3.2857 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -3.2230 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 0.9213 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -0.2499 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 0.9623 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 0.9755 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 2.0942 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -0.2125 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 0.8665 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 0.1011 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 0.9236 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 1.0631 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 0.9123 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 0.6694 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 1.2410 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 -0.4166 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1006 0.0843 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 0.9470 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7401 0.6521 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8911 -0.2444 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -1.6755 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -2.8612 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -2.7869 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -1.5706 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -2.7645 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -3.9736 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -3.8647 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -2.6996 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -1.1871 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.1864 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 1.9175 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 3.0568 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 1.8839 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.9218 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -0.7145 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3919 1.1217 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6735 1.7185 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 0.8957 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 1.5979 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4685 1.9916 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7472 -0.6336 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9228 -0.3792 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4111 -1.2476 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4385 1.3925 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 0.8644 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6803 -0.9643 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -0.6864 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 0.6611 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 2 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 29 2 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 44622866 > 1 > 1 53 38 111 126 55 125 109 90 72 35 7 129 119 76 80 130 22 51 11 112 59 123 100 113 117 87 54 88 110 103 79 5 95 104 115 32 128 66 114 94 70 56 93 122 105 52 85 75 65 106 69 29 44 127 82 13 84 86 67 131 47 107 50 16 98 71 118 39 108 9 36 68 74 77 31 91 25 57 6 45 102 63 23 60 17 89 19 92 28 15 34 120 48 64 101 83 43 12 116 49 26 96 46 41 97 27 24 2 42 14 40 73 81 18 78 8 58 20 62 121 33 37 3 61 10 124 21 30 99 4 > 37 1 -0.29 10 0.37 11 0.37 12 0.1 13 0.28 14 0.28 15 -0.14 16 -0.15 17 0.37 18 0.41 19 0.16 2 -0.08 20 0.51 21 0.43 22 0.17 23 -0.14 24 0.05 25 0.18 26 -0.15 27 0.52 29 0.17 3 -0.34 30 -0.15 31 -0.15 32 0.14 4 -0.56 41 0.15 44 0.15 45 0.4 5 -0.84 50 0.15 56 0.15 57 0.15 6 -0.62 7 -0.87 8 -0.57 9 -0.62 > 10.2 > 11 1 28 hydrophobe 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 7 18 cation 5 2 8 21 23 24 rings 6 4 5 10 11 13 14 rings 6 6 12 15 16 18 19 rings 6 9 22 26 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8E41200000001 > 85.4268 > 55.821 > 10050765 1 18122064200488341324 10165383 225 18343586252815785669 102385 1 17832710067059324420 10674148 151 17458068165926571212 11135926 11 18408882971471643377 11421498 54 17531245132375477875 11578080 2 17533794705902254000 11991303 11 18130504137436871743 12838862 33 18335998527124955180 13540713 4 18046069250942365240 14674994 50 16154564056087806486 14937079 2 18409165472667249424 15064986 266 17489297526941669506 15183329 4 18334858324924334644 15849732 13 17489868241531142348 19841028 212 14924213981086727548 22311459 1 18409730673377945828 23559900 14 18189060811592481896 23576562 1 18129656370668736781 249057 3 18412825759728635100 3178227 256 18342165683397443361 335352 9 18409449167935459860 3383291 50 18113620049675929126 3552219 110 6699809795572062346 5758199 1 18113615720306157313 6371380 46 18334017168327125896 6523845 18 18411710880712979941 6669772 16 18340485672337762062 6691757 9 18187635890975993578 > 628.2 28.14 2.76 1.64 20.77 3.91 -0.34 -10.99 -2.22 -2.13 0.14 -0.95 0.07 -0.85 > 1303.55 > 361.5 > 2 5 10 $$$$