9548567 -OEChem-03292405323D 77 80 0 1 0 0 0 0 0999 V2000 9.9180 0.2647 -0.7081 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6140 1.5742 -2.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 -0.9992 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7766 -1.0829 -1.2574 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3494 1.2801 -1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5706 0.3335 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 0.2018 0.9628 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.0225 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1285 -0.9360 -0.2607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5607 -1.1289 0.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2579 0.2683 0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7548 0.1550 0.8026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0652 -0.0954 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9393 1.3641 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -0.8524 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4081 1.2945 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -2.1606 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -2.0975 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -1.5886 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 -2.2119 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4959 1.5239 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -0.5413 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 0.4302 0.6262 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7826 -0.2869 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 -0.3341 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 2.0696 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4830 1.0679 -1.4963 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6126 -0.1058 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 1.9628 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 0.3618 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1336 -0.2343 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -0.2046 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 0.7305 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -0.4558 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -1.5753 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 0.6538 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 0.4591 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 2.0428 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 1.8218 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 -1.0400 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 2.2981 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 1.0633 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.8776 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -2.6850 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.7785 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.0951 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -2.1636 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -1.7040 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 -2.7225 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3387 -2.8618 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 2.2732 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4817 1.4091 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -1.4787 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 0.1926 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -0.7230 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 0.1164 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3999 -0.9922 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 -0.1927 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -1.2740 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 0.4061 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8768 -0.4997 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 2.3298 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2824 3.0092 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4953 0.9468 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -1.2000 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.1942 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 2.3771 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 2.4032 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.3400 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1134 0.9190 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 1.4481 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 0.0833 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 0.8451 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -1.2294 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1474 -0.2226 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 0.7416 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2720 1.7558 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 33 1 0 0 0 0 2 27 1 0 0 0 0 2 70 1 0 0 0 0 3 31 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 M CHG 1 4 -1 M END > 9548567 > 1 > 1 67 82 105 15 103 123 54 102 119 68 81 115 31 46 34 57 120 62 71 74 92 16 55 25 85 45 96 38 79 37 97 50 39 18 65 28 60 98 125 111 59 73 26 44 78 58 93 5 17 35 121 63 106 116 69 19 52 94 107 48 76 33 91 27 77 89 64 86 99 22 51 13 100 11 104 113 14 126 108 95 49 47 23 88 36 10 20 128 83 12 112 41 124 8 53 9 101 4 80 42 114 61 29 127 72 32 118 24 21 117 40 7 87 75 66 6 110 90 3 43 122 84 30 56 2 70 109 > 14 1 1.34 2 -0.68 27 0.28 3 -0.57 30 0.06 31 0.57 32 0.3 33 0.11 4 -0.82 5 -0.82 6 -0.82 7 -0.73 70 0.4 73 0.37 > 10.2 > 13 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 4 1 4 5 6 anion 5 8 9 13 17 19 rings 6 10 11 12 15 18 20 rings 6 12 15 21 24 26 27 rings 6 8 9 10 11 14 16 rings > 33 > 9 > 0 > 0 > 0 > 0 > 1 > 2 > 0091B31700000001 > 100.0175 > 66.169 > 10076449 9 18202848755833924632 10299344 5 18410294718843108642 11135926 11 18272370850509942959 11181472 205 17968654905258134592 11315181 36 18410293618935705681 12089408 11 17385441034336325674 12104220 1 17418382372096632737 12838862 33 18272640252401974522 13811026 1 17775564260771637432 14117953 113 18131918165957703852 14251764 18 18201719548807330730 14856354 85 16081090390342976563 15183329 4 18412539907657640163 15247644 1 13901907817302464804 15461852 350 16200428078726652469 17093844 174 18114177549921980579 1754911 235 18260550031148676180 18681886 176 18130496518354208331 195137 175 18187083957782393700 20721686 146 16951112964670666743 21360443 120 18333731308622082850 21360443 89 10881698905874386793 21362267 20 13470681551712367532 21362267 313 16733252458347698424 21792961 116 17131838647161470458 23559900 14 18130779084505858761 23576562 1 18265888236741339045 24771293 8 17989213611870209624 249057 3 18272088331850742392 335352 9 18343299279632102261 4017518 198 17346600789937683758 4339292 15 12103550988922541525 44802255 64 18334285454240369391 4625314 4 18343301509569402888 6081469 158 18343584032723907700 6126387 218 16443063894298046516 6691757 9 17989213667647080507 > 648.65 32.76 1.9 1.61 93.54 0.34 0.34 -5.48 13.51 -2.94 0.3 -2.43 -0.43 0.73 > 1334.07 > 377.1 > 2 5 10 $$$$