70622481 -OEChem-05042418413D 60 60 0 1 0 0 0 0 0999 V2000 5.0014 -2.5906 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -2.1711 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9816 0.4406 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -0.0445 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 1.9196 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -0.3110 -0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2544 1.0921 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 2.3544 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 0.2985 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.3186 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -1.7674 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 0.3411 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -0.2887 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 0.4043 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 -0.2104 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 0.4362 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4733 -0.2621 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 0.4030 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9989 -0.2762 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3002 0.3650 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5547 -0.2661 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8139 0.4518 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 0.3519 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -0.1891 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6319 -0.9866 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 2.5171 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 2.0614 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -0.2529 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9431 1.1938 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 0.8994 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 2.7645 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 3.1337 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.1992 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 1.3707 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -1.3783 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -0.2954 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 0.2798 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 1.4074 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -1.3546 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -0.2177 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 1.4674 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 0.3559 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.1258 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -1.2822 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 0.3864 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 1.4974 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 -1.3184 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 -0.2320 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -3.5254 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 0.3561 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7491 1.4635 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9933 -1.3361 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9758 -0.2417 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2825 1.4343 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3474 0.2932 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6121 -1.3229 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4998 -0.2266 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 1.5039 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6996 -0.0160 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9132 0.4081 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 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 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 M END > 70622481 > 1.4 > 1 27 56 88 46 102 32 80 97 38 61 68 45 12 104 100 23 65 57 63 72 3 59 79 106 6 86 87 44 41 26 64 66 107 40 35 50 20 85 17 78 82 15 91 52 73 11 92 53 2 60 67 43 58 77 7 98 49 84 99 25 95 48 14 31 71 83 34 108 105 22 101 10 24 51 47 55 21 30 75 93 76 62 90 81 4 36 28 29 103 13 9 5 33 37 69 18 42 96 70 89 16 54 19 39 94 8 74 > 5 1 -0.65 11 0.66 2 -0.57 49 0.5 6 0.06 > 15 > 5 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 3 1 2 11 anion 5 3 4 5 7 8 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04359D1100000001 > 14.42 > 25.431 > 10299344 5 18060419118840388159 11135609 127 18189056563732877748 11315181 36 18343868827873680353 12089408 11 18273214180576394187 12522641 33 17989209240073882087 13533116 47 18130505241559873794 14251764 18 17917994971200652561 14251764 46 17894348887398340209 14428016 248 18060425725065020889 15061470 23 18409165503591226677 15510794 2 17967817159018096155 155225 1 18409730707885669628 16120349 18 18410291445039286053 20157964 124 18407760331418767066 20771845 171 17346330297492587340 21150785 3 18130788970824403752 21362267 313 18268147562007126667 21792934 111 11025797625900534830 22224240 67 17603866719268712091 232437 2 18060136553954931631 28498 318 10303819773714516545 335352 9 17775563161750574373 33684 2 18060420218584189333 4073 2 18187931737219374642 59520647 119 18342457088634675743 59520757 100 16226342503090117010 59521099 67 13326570787847958578 67123 10 18411419523427678605 8209 1 18272652355171330669 > 441.01 40.43 1.7 0.76 99.54 0.46 0.05 -8.63 -1.99 -5.69 0 -0.37 0.18 -0.49 > 836.823 > 273.3 > 2 5 10 $$$$