19792003 -OEChem-04262405103D 55 58 0 0 0 0 0 0 0999 V2000 2.7748 0.5831 0.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -1.7442 0.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -3.2643 -0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 -1.3934 -1.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 0.8110 -2.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -1.0437 -2.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 0.2530 -3.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.7049 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 2.1908 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.8321 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 0.7026 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 3.4115 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -0.7227 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 1.8189 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -0.5319 1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 0.4631 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 3.9111 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 1.6987 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -0.6522 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.3386 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -0.9104 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 0.0204 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.5442 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -2.9643 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -2.2092 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 -0.0912 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8515 0.4327 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -0.1992 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3636 0.1150 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -4.1049 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 1.5028 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 2.5397 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 1.3933 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 2.4476 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 1.8406 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 0.1673 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 3.1541 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 4.2189 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 2.7883 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -1.4070 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 4.2072 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 4.7817 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 3.1362 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 2.5783 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -1.6216 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -0.1367 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 0.7928 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 -2.4455 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 -0.3376 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 0.5931 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4366 0.0283 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -3.8333 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -4.3965 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 -4.9651 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -1.7207 -3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 28 2 0 0 0 0 5 7 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 55 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 30 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 19792003 > 1 > 1 101 18 40 78 75 104 31 60 7 72 112 24 49 36 80 103 71 20 67 114 117 109 61 84 8 66 34 120 106 19 119 46 37 44 94 10 115 110 105 124 83 85 123 52 89 76 63 90 35 41 43 48 50 11 122 62 95 16 14 33 55 27 53 47 113 56 51 65 26 79 93 59 96 25 42 81 116 68 118 88 99 32 102 2 107 111 126 91 29 3 74 21 86 98 5 28 87 70 39 12 6 82 45 69 38 97 121 77 15 108 13 58 57 92 23 125 22 9 30 64 73 17 100 54 4 > 36 1 -0.84 10 0.51 11 -0.14 13 0.41 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.62 21 -0.15 22 0.05 23 -0.15 24 0.48 25 0.16 26 -0.15 27 -0.15 28 0.46 29 -0.15 3 -0.62 30 0.14 39 0.15 4 -0.71 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 55 0.27 6 0.57 7 -0.42 8 0.37 > 8 > 8 1 17 hydrophobe 3 1 2 13 cation 3 2 3 24 cation 3 4 5 28 cation 5 4 5 6 7 28 rings 6 11 14 15 16 18 19 rings 6 2 3 13 21 24 25 rings 6 20 22 23 26 27 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 012E008300000001 > 88.325 > 40.731 > 10369192 42 17898016965072822844 10498660 4 14707218677542498831 10670039 82 14707496819698720078 11135609 12 17131277835980508646 11135926 11 18339640139890921812 11377469 6 17984708805673501554 11991303 11 17752215144040681006 12422481 6 17273705243679905963 12633257 1 16486967376188348025 12788726 201 17131287791139973905 13150687 139 18129400327390715148 13726171 33 16844180123697434728 13911987 19 18119262889758748264 14840074 17 17988652912669750221 14910302 57 17313105216010952947 15001296 14 18131641097026387686 15537594 2 17846501473445191305 1813 80 18200588099380670817 18681886 176 15913052079134682672 19319366 153 18413108381319026290 20511986 3 17846493738388757832 235170 7 17241053097766274235 23522609 53 17701851871511582457 3004659 81 17917435272184169730 338550 245 17489029232243748343 46194498 28 18334292046254902500 463206 1 18060412525981660562 504843 32 17828207924459283704 5265222 85 16199313264231121177 5895379 119 15068895292716741646 6669772 16 18260833734606966706 > 582.52 13.94 3.74 2.48 4.29 1.25 -1.84 -5.4 -1.38 -10.93 0.2 2.54 0.4 -1.45 > 1260.708 > 315.7 > 2 5 10 $$$$