42607308 -OEChem-04232417583D 55 55 0 1 0 0 0 0 0999 V2000 1.7494 -2.9432 1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 1.8452 -2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -0.0962 -2.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -2.2538 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3916 -2.4301 0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0693 -3.1120 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -1.3082 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -3.4256 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -0.7780 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -2.6413 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 0.2044 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -1.3464 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.9995 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 -1.4876 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 2.4731 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 2.8678 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 2.8140 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 2.4563 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -0.1736 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 3.2821 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 2.4954 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 2.0585 3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 0.4993 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -1.2766 1.0070 H 1 0 0 0 0 0 0 0 0 0 0 0 2.7475 -3.1586 -0.2134 H 1 0 0 0 0 0 0 0 0 0 0 0 0.3858 -4.0713 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -2.6439 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 -1.6741 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -0.4936 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -4.3483 1.4138 H 1 0 0 0 0 0 0 0 0 0 0 0 4.9636 -1.2622 -0.7423 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -2.9575 1.4717 H 1 0 0 0 0 0 0 0 0 0 0 0 4.2026 0.4420 -2.1464 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -0.8581 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -0.6634 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 0.6424 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 0.8074 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 -1.9239 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -2.1977 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 2.2090 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 3.8844 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 2.9086 -1.9344 H 1 0 0 0 0 0 0 0 0 0 0 0 1.6802 3.4753 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 1.8168 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 3.1260 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 1.4430 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 0.5157 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -0.3516 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 4.3439 -0.1718 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.6424 1.8407 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 3.5114 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 2.7129 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 2.0968 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 1.0323 3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 2.2710 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M ISO 8 24 2 25 2 30 2 31 2 32 2 33 2 42 2 49 2 M END > 42607308 > 1.6 > 1 113 69 37 13 100 30 8 87 47 5 112 27 44 74 64 10 62 98 51 127 76 101 38 94 126 40 120 3 31 99 117 7 106 77 93 67 110 35 53 11 78 108 88 39 21 119 102 32 96 42 45 80 125 128 52 25 57 83 95 56 66 89 103 97 73 29 115 130 68 123 104 43 2 84 105 61 46 82 36 60 20 34 85 63 16 12 118 18 23 55 92 59 54 129 15 58 81 49 22 114 91 86 28 65 70 131 41 33 116 72 111 24 107 109 14 121 4 75 26 19 122 50 124 17 9 79 90 48 6 71 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 15 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 16 17 18 20 21 hydrophobe > 23 > 0 > 2 > 3 > 0 > 8 > 1 > 1 > 028A22CC00000001 > 12.2339 > 35.58 > 12156800 1 16750795281087639495 12539773 59 17552037768407238951 13402501 40 16971681893062078432 13422730 73 17334451349400279719 1361 2 14662704562966860612 13615921 28 18271812375310804228 15322687 12 17898543437836916013 17977149 70 14302185467718185429 19930381 70 17120024668871411451 20600515 1 17687975987154526426 2803657 2 18267016168288485824 35225 105 17906214743121931285 3524813 1 17615692164462496966 445580 8 17912375220804650313 6438718 38 17774450364754970498 > 455.72 6.41 5.35 2.75 1.81 0.24 -0.65 -0.39 -1.39 -0.03 3.51 -2.73 1.72 -1.72 > 869.978 > 278.1 > 2 5 10 $$$$