9997168 -OEChem-05042400573D 56 56 0 1 0 0 0 0 0999 V2000 3.6178 1.4358 -2.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 4.2166 1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -2.3356 -1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 -2.2253 -0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 0.4005 -1.4396 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3088 1.8340 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2828 -0.5714 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 2.5478 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -1.0313 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 2.5382 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 3.2860 0.8268 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6779 -2.1365 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -3.0611 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -3.6945 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 2.3217 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -2.6616 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 -3.3356 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 2.9251 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 2.3828 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 1.1037 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -2.3128 2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 0.7087 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 -0.5566 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -1.7785 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -0.0541 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 2.1245 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -0.1307 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -1.4225 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 3.1491 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -0.4238 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 1.9451 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 3.8541 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -2.3990 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -3.8675 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -2.5566 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -4.3884 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -4.2945 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 1.3736 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 2.0880 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -2.0840 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -1.9510 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 -3.9333 2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -4.0210 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 3.8499 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 4.8371 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 2.8964 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 0.2958 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 1.2093 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -1.6325 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 -1.7163 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -2.8157 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 1.5332 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2236 0.5753 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 -0.7533 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -0.4176 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -3.1263 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 11 1 0 0 0 0 2 45 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 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 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 9997168 > 1.6 > 5 33 47 27 51 64 103 50 46 19 39 72 32 101 60 52 71 65 83 38 7 48 25 1 30 99 80 74 77 121 120 82 31 105 29 9 118 54 67 111 13 41 97 44 119 26 100 75 40 34 92 116 107 122 4 109 112 55 28 10 85 125 96 76 56 22 42 53 81 108 49 88 45 110 18 11 86 15 57 2 6 66 114 115 58 91 36 16 123 43 124 3 20 90 87 95 113 104 63 8 126 98 73 62 89 68 12 70 106 37 35 61 17 117 59 94 78 21 84 24 23 102 93 69 14 79 > 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > 14.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe > 24 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 00988B7000000005 > 16.1051 > 45.73 > 10815517 723 17542499436766146434 114674 6 17911511318340443881 12539773 59 17335347030212081768 13615921 28 18341034251651455351 14480069 147 18261405446430464355 14508693 111 18342170042899609136 17138139 8 18412547609119512372 20764821 26 17904771329009593419 238918 7 17046535523547184160 4283 87 18121500154969794568 463206 1 18339079263884556337 6422251 121 18267301109705231223 66674814 147 18114458981432027410 > 470.43 9.5 6.1 2.13 2.38 0.15 -0.01 -2.9 5.47 -0.27 -3.11 0.63 -0.15 -2.7 > 901.354 > 286.5 > 2 5 10 $$$$