44622866 -OEChem-04182403373D 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 18122905597466529612 10165383 225 18333729109613787581 102385 1 17835798977473836548 10674148 151 17489864938395258060 11135926 11 18412547579302511345 11421498 54 17560803161731059315 11578080 2 17558253586875266992 11991303 11 18114465660106751039 12838862 33 18341316834803736620 13540713 4 18054785358788619832 14674994 50 16199295663734276630 14937079 2 18412265077550328592 15064986 266 17458635579321866370 15183329 4 18342457036898992692 15849732 13 17458064863402754252 19841028 212 14979687542463937020 22311459 1 18411699877228456172 23559900 14 18200024175177022568 23576562 1 18115313426167992589 249057 3 18408604790424177884 3178227 256 18335149678225768225 335352 9 18411981381863658900 3383291 50 18273215317746150266 3552219 110 11815898972264939306 5758199 1 18131354076972558081 59755656 520 18335413586801939183 6371380 46 18343298193221823368 6523845 18 18409719669450044901 6669772 16 18337674113710231510 6691757 9 18201449094210449130 > 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 $$$$