60185629 -OEChem-05112401003D 90 94 0 1 0 0 0 0 0999 V2000 -6.8422 -0.1996 0.4968 S 0 0 1 0 0 0 0 0 0 0 0 0 -6.9672 -1.6486 0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 -2.7927 -1.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 4.8215 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2788 0.2946 0.2207 N 0 0 2 0 0 0 0 0 0 0 0 0 4.1229 3.1099 0.2082 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0595 3.3713 0.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.4238 0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 -5.6494 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -0.4093 0.7878 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9638 0.5550 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 4.3261 0.1531 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9353 1.7295 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 1.7914 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 4.3187 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 3.9663 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 3.7801 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -1.7358 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3214 -0.0259 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 0.4091 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 2.8597 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 2.8915 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 2.6173 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -1.5282 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 3.6832 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8509 1.3912 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4101 -1.0594 -1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -0.2866 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -0.8080 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 1.6901 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -1.4684 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.3248 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8968 1.8362 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 0.4311 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -2.6454 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 -2.5018 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 0.7229 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 -0.6820 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -3.1622 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -0.5360 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -3.3230 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -3.8936 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -4.5863 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -5.1015 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -6.6522 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 -0.5808 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 5.3193 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3874 2.3135 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 2.1598 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 3.6914 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 5.3319 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 4.8766 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 3.4500 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 3.0964 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 4.6182 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 -2.3115 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -2.3994 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 3.8235 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 2.4117 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 2.7080 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 3.7783 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -0.8516 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -1.1545 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1330 1.5214 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 2.1933 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7532 1.5722 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7697 -0.9536 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0450 -2.0872 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2758 -0.9423 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4188 -0.3068 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 -1.2947 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 0.4812 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.0683 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -0.8211 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -2.6422 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 2.8116 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 0.3027 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -2.9028 3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 0.8366 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -1.6627 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -4.0784 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 -1.4029 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -3.8777 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -5.0106 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.9004 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 -4.5984 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -4.3869 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -6.2227 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 -7.4611 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -7.1160 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 3 24 1 0 0 0 0 3 75 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 59 1 0 0 0 0 8 20 1 0 0 0 0 8 23 2 0 0 0 0 9 43 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 18 1 0 0 0 0 10 46 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 24 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 58 1 0 0 0 0 22 30 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 33 76 1 0 0 0 0 34 38 2 0 0 0 0 34 77 1 0 0 0 0 35 39 1 0 0 0 0 35 41 1 0 0 0 0 36 39 2 0 0 0 0 36 78 1 0 0 0 0 37 40 2 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 3 0 0 0 0 42 43 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 M END > 60185629 > 1.2 > 3 94 104 65 131 36 138 16 9 157 127 146 62 164 44 56 109 130 108 132 52 47 86 97 71 59 74 31 103 19 25 110 116 78 40 23 162 135 55 69 68 100 159 98 161 129 29 148 156 38 20 75 95 39 6 107 137 66 90 160 77 12 80 81 45 22 43 154 37 123 51 124 83 140 101 88 18 163 42 149 112 28 150 73 60 136 99 133 121 49 89 145 17 67 96 153 151 105 134 61 14 117 141 79 64 46 41 142 122 120 53 114 118 58 48 24 93 13 126 125 33 106 8 143 21 91 158 4 128 10 102 155 152 57 15 72 115 119 63 35 32 7 147 82 1 113 70 144 76 85 92 87 34 139 54 5 111 30 84 50 26 2 27 11 > 51 1 0.37 10 0.41 11 -0.14 12 0.3 13 0.41 14 -0.14 16 0.27 17 0.27 19 0.19 2 -0.5 20 0.31 21 -0.15 22 0.41 23 0.4 24 0.28 25 0.54 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.07 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.07 42 -0.2 43 0.47 44 0.27 45 0.27 5 -0.6 58 0.15 59 0.37 6 -0.81 7 -0.73 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 82 0.15 9 -0.81 > 12.6 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 1 9 cation 4 19 26 27 28 hydrophobe 5 5 10 11 13 14 rings 5 6 12 15 16 17 rings 6 29 31 32 35 36 39 rings 6 30 33 34 37 38 40 rings 6 8 11 14 20 21 23 rings > 45 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 03965C1D00000003 > 138.0493 > 66.052 > 11135926 11 18410571838717803633 11146346 29 18340216211312227582 11478447 30 17903918860266060430 14017579 52 18340194233543086930 14143925 63 18268447745988116198 14415361 349 17916851517963503607 14940108 7 17772181170951802156 15082195 135 18341045233999460074 15160629 131 18271252616607728442 15320467 1 18410580578870496168 15351339 4 18188771631333211672 15927050 60 18049442543663470217 16628084 112 18187358805651245832 16664035 7 18121775029363064890 19301676 85 18334862731803399482 21344244 246 18411134710407018531 21583282 1 18130210619287467142 3383291 50 18336827606021063632 4017518 198 18267584800784872188 4874694 18 18192148420679999416 > 887.42 20.98 8.46 1.89 7.88 6.39 0.46 0.13 -10.94 -16.88 -1.85 1.08 1.52 1.14 > 1880.964 > 500.2 > 2 5 10 $$$$