66989618 -OEChem-03282404223D 81 84 0 1 0 0 0 0 0999 V2000 1.4703 3.7842 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5026 0.2291 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 2.1970 2.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 1.3938 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -1.9861 1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -6.6469 -1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -0.2310 0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 1.6645 0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3295 0.5811 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 0.5151 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 1.5662 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 1.7579 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.5757 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 1.0896 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 3.2420 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 2.8942 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 1.4251 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 2.8486 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 1.9552 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 1.6473 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 2.0272 -3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 3.7430 -2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 4.3640 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 -1.0162 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.8628 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 0.8914 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -0.4897 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -3.1360 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -4.3408 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -3.1112 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.1207 3.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 1.1690 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -5.5206 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -4.2909 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -5.4956 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 1.0536 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 -0.1919 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8900 2.1924 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9814 -0.2987 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2407 2.0858 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -7.8426 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7864 0.8402 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 2.6454 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -0.3956 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 0.7902 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 0.8075 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 3.8322 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 2.8971 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 2.6570 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 2.8687 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 2.0448 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 1.1092 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 2.6755 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 1.2129 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 1.6335 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 2.2974 -4.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 4.5892 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 2.9517 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 4.0660 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 5.2585 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 4.0481 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 4.6530 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -2.0328 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -1.0651 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -4.3785 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -2.1873 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.6066 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -0.1769 3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -1.1042 3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 0.2578 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 2.0072 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -6.4204 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -4.2658 -2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0129 -1.0861 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 3.1687 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4062 -1.2684 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8675 2.9726 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -8.6593 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -7.7952 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -8.0858 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8380 0.7572 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 25 2 0 0 0 0 6 35 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 46 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 2 0 0 0 0 24 63 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 34 2 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 36 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 42 2 0 0 0 0 39 76 1 0 0 0 0 40 42 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 66989618 > 1.2 > 1 37 133 68 91 107 78 64 135 58 138 92 59 5 120 43 124 122 10 46 38 2 55 142 89 90 74 139 41 61 94 50 31 113 131 129 117 65 75 96 115 62 25 100 20 132 111 118 48 45 141 87 140 99 42 67 104 81 98 83 85 71 15 88 82 11 127 24 7 123 51 29 106 102 9 73 109 144 116 72 146 53 57 105 95 35 103 23 34 13 79 86 143 121 128 130 28 33 44 12 52 70 36 134 136 108 66 14 40 76 93 17 97 19 3 145 77 56 63 126 137 8 4 27 49 114 69 32 21 47 80 30 119 16 6 26 125 110 18 101 54 39 112 84 60 22 > 48 1 -0.57 10 -0.18 11 -0.09 13 -0.24 14 -0.2 15 0.06 16 0.6 17 0.66 2 -0.43 20 -0.11 24 -0.18 25 0.57 26 0.08 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.42 33 -0.15 34 -0.15 35 0.08 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 -0.15 5 -0.57 53 0.15 6 -0.36 63 0.15 64 0.15 65 0.15 66 0.15 7 0.33 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 0.06 81 0.15 9 0.18 > 13 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 12 18 19 hydrophobe 4 15 21 22 23 hydrophobe 5 7 10 11 13 14 rings 6 28 29 30 33 34 35 rings 6 36 37 38 39 40 42 rings 6 7 14 20 24 26 27 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03FE2E3200000001 > 135.3103 > 60.999 > 10165383 225 18411979187810987312 11093857 51 18264797426416442807 11135926 11 18340193125556906287 11297750 10 17829885430546508498 11719270 70 18411980261040361177 13692114 37 18267298923572055155 14118638 360 18200878371347748057 14675020 138 18129930222188974362 14918310 93 17967254170262126732 15198563 99 16536818477710097077 15419008 42 17972861585354286701 15420108 30 18337098077370331954 15448158 6 17694230962771118574 15484559 13 18114760281830336902 15775530 1 17757824533910909964 16090146 7 18128277720600123353 18365409 1 18197779018975975223 18681886 176 18190467249455928144 1979834 28 18410007698388489657 21033648 29 18198613518379364424 22149856 69 18269857388862276193 255183 313 18264185050707515144 27425 322 17702933876435927353 335507 130 18335709395170907449 4017518 198 18340501027562659838 57527306 92 17095821962119073956 9658208 31 18129094705511286616 > 824.14 15.71 8.84 2.45 41.54 23.1 -0.23 -16.53 7.11 -5.7 -7.16 -3.61 -1.23 -0.8 > 1767.366 > 457.6 > 2 5 10 $$$$