53206956 -OEChem-05102422173D 79 82 0 0 0 0 0 0 0999 V2000 3.8506 0.4429 1.1455 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 1.7361 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 0.2257 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 0.5693 -2.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 -1.6652 3.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -1.6085 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.4001 -0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -0.3697 1.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6129 -0.7354 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -2.8987 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -1.7934 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -0.0948 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -3.6095 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 0.0231 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -0.5764 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.0100 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.7761 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 0.7627 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 -2.7845 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -0.8816 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 1.1419 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.2818 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 0.1042 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -0.6115 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.3146 2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -0.6290 3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -0.9346 2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 2.4571 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 -1.6729 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 1.3754 -3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -3.4688 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 -1.9000 -2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -2.6871 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 -2.8034 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 2.7243 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 3.4121 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 3.9461 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 4.6338 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 4.9010 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 4.2318 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 -1.2865 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 0.0813 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 -3.5377 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 -2.7839 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -1.9776 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -2.6607 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -0.8454 -2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9491 0.5393 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -3.8454 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -4.5741 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -0.7267 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 0.3488 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.1672 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 1.5634 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -1.8003 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 -2.6294 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 0.5110 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 1.3655 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.3194 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.3220 3.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 0.2717 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.8741 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -1.6096 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.5964 -3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 1.9992 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 2.0031 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -3.6041 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -2.8637 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -4.4511 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -1.9999 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -3.3892 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -3.5923 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 1.9798 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 3.2241 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 5.3782 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 5.8577 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 4.6365 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 3.3215 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 4.9547 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 23 2 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 8 61 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 18 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 19 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 29 2 0 0 0 0 18 30 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 31 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 32 2 0 0 0 0 21 28 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 39 2 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > 53206956 > 1.4 > 2 18 106 112 151 48 149 35 3 45 32 37 91 126 59 131 6 4 128 115 12 100 86 94 99 117 150 44 71 104 135 141 47 120 52 125 28 60 98 29 57 70 103 46 142 113 33 62 78 30 122 80 61 14 50 38 24 39 31 119 137 41 72 56 13 21 36 143 101 102 92 82 110 108 139 79 109 43 111 124 42 138 25 53 148 136 89 77 51 74 63 105 107 66 40 93 16 19 75 20 144 127 65 140 54 145 88 130 49 10 114 146 132 68 121 67 55 147 27 123 84 5 17 73 23 9 118 64 96 81 22 95 85 69 1 15 83 133 97 26 129 116 90 34 11 134 76 8 87 58 7 > 46 1 1.32 10 0.27 11 0.27 14 0.12 15 0.3 16 -0.01 17 -0.01 2 -0.65 20 0.09 21 0.44 22 -0.15 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.54 28 -0.14 29 -0.15 3 -0.65 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.15 39 -0.15 4 -0.57 40 0.14 5 -0.57 59 0.15 6 -0.81 60 0.15 61 0.37 62 0.15 63 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.73 9 0.27 > 13.2 > 12 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 6 14 16 22 24 25 26 rings 6 17 20 29 32 33 34 rings 6 28 35 36 37 38 39 rings 7 1 7 14 16 17 20 23 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032BDFAC00000002 > 100.5492 > 60.929 > 11399939 17 16394346411089097013 11513181 2 18341347672468819072 11578080 2 18268449953628056144 12160290 23 18042120960416068556 131258 38 17031963567491006537 13692114 37 18051698746266422609 13782708 43 18200596870332181990 14395042 70 10965374102305187577 18603816 31 17542797408896909358 19315092 285 15192425548408893077 20775438 99 17543621385303102491 23536364 44 17895200969738150817 > 788.61 11.15 5.42 3.22 1.6 5.77 1.35 -9.64 -3.31 -2.66 -1.52 -0.72 -0.99 1.37 > 1661.682 > 443.2 > 2 5 10 $$$$