51880677 -OEChem-05082417563D 54 55 0 1 0 0 0 0 0999 V2000 0.2782 -3.3338 1.2560 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 -1.7648 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 1.8397 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4281 0.5541 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 -0.1129 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -1.6971 -0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 2.3076 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 0.9880 -0.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4329 2.2588 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 3.6076 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 3.6081 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 1.0968 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8833 -1.4128 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 4.9643 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -2.3665 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -2.5478 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -2.0187 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -3.5006 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -1.3518 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -0.0629 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -1.9968 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 0.5811 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.0640 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -1.3529 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 1.9521 -2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 -0.1748 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 3.1203 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 2.5488 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.7742 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 1.9913 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 1.4849 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 3.8878 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 4.3798 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 3.2868 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 2.8726 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4079 0.1695 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 1.9109 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 1.2868 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 0.0740 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 5.7158 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 4.9046 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 5.3037 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -2.0236 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -3.3330 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 -4.2621 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 0.4565 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -3.0082 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -1.9161 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 1.4885 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 1.4884 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 3.0142 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -0.3860 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7346 -1.0797 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4291 0.4669 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 51880677 > 1.2 > 1 26 111 36 80 79 99 4 89 5 2 71 37 14 32 42 88 73 56 16 61 77 91 11 62 38 18 40 55 110 24 22 59 33 13 8 57 12 31 106 96 109 6 30 49 105 81 29 28 51 101 74 47 68 108 43 10 102 35 95 69 100 84 52 83 50 72 82 86 41 64 17 63 54 85 66 45 107 98 104 34 20 94 112 90 44 76 65 87 60 92 75 21 58 67 7 70 97 48 27 103 93 25 78 15 53 39 23 9 46 3 19 > 25 1 -0.08 13 0.57 15 0.24 16 0.05 17 0.33 18 -0.11 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 3 -0.36 39 0.37 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 -0.57 8 0.3 > 11 > 9 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 4 7 9 10 11 hydrophobe 5 1 6 16 17 18 rings 6 19 20 21 22 23 24 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0317A2E500000001 > 61.3864 > 45.676 > 1100329 8 18411698824534168241 11513181 2 17914611657757929263 12104220 1 18339633457227965940 12107183 9 18116701925029326458 12788726 201 18340505442272068524 12978246 48 18193556671150402889 14394314 77 18270400473938864561 14647877 51 18127403682008025272 14765038 42 17987531320583470713 14931854 50 18340760447644811749 14932702 115 18269847569259547793 15003188 8 15888545730314437473 15297060 5 18058733489926041329 15420108 30 17330270572742819170 17818456 19 18339357466428541966 18336668 15 18260547857040987500 19930381 70 16898483014740112731 20531524 4 17690843784021098264 20715895 44 18044649794616677165 20739085 24 17823698551937561438 20764821 26 18340761645634985361 338550 245 18260833695857133388 463206 1 18411705370059338761 5047190 69 18271232903283275728 5104073 3 17533210019557541546 550186 7 18059576819950755796 6299153 45 18191016821166341722 7226269 152 18411978079123173546 9980921 221 18196680440162814940 > 511.35 11.63 5.66 1.29 3.86 4.13 -0.36 1.69 -2.19 -3.09 2.6 0.53 0.79 -1.34 > 1034.305 > 302.2 > 2 5 10 $$$$