16061133 -OEChem-04262413533D 55 55 0 1 0 0 0 0 0999 V2000 -1.3286 -2.1672 -1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -3.1797 2.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -3.1882 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -1.2920 -1.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9464 -0.8280 -1.5904 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9280 -1.6612 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -0.0063 -2.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.7561 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -0.2619 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 0.3740 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 0.8857 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 0.3710 -2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 2.3083 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.8246 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 1.4151 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 4.2555 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.4918 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 4.7887 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 0.8243 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -0.0822 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.1683 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -2.0805 2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -2.8676 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -0.9888 -2.2072 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -0.6746 -0.6958 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -2.6640 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -1.7793 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -0.1936 -3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.0541 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -1.0494 0.1252 H 1 0 0 0 0 0 0 0 0 0 0 0 1.0441 -0.9978 -4.0016 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.6721 0.9562 1.3616 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.6418 0.2406 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 0.8865 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 0.1394 -3.1362 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.9459 2.9865 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 2.3321 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 2.1667 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 2.7922 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 2.3934 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 1.2684 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 4.2874 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 4.9115 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 2.1264 -1.2346 H 1 0 0 0 0 0 0 0 0 0 0 0 0.9063 5.8116 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 4.1720 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 4.8005 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 0.9663 0.8105 H 1 0 0 0 0 0 0 0 0 0 0 0 1.6907 0.5258 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -0.5666 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.6919 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -1.7769 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -1.4698 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -2.7936 3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 -3.6881 1.3981 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 12 2 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 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 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 35 2 44 2 48 2 M END > 16061133 > 1.6 > 4 40 21 94 28 72 52 64 89 42 82 43 9 57 69 51 65 20 45 12 59 87 58 14 62 79 88 85 34 19 10 48 68 7 67 71 47 50 23 33 73 75 38 8 22 80 27 81 61 41 49 26 78 5 56 63 6 95 54 3 36 18 93 46 83 29 86 92 13 44 90 17 55 31 32 91 53 1 37 30 25 84 39 70 16 2 24 15 76 77 11 35 74 60 66 > 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 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 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 0 > 2 > 3 > 0 > 8 > 1 > 1 > 00F512CD00000004 > 14.1076 > 35.58 > 10064457 181 17679588002061758318 12104220 1 18335971065779597136 12156800 1 17478068063751661790 12539773 59 18192691548367313391 13773456 73 17981335495689475561 14251757 17 17199417822601287958 19930381 70 11721011587029197740 3493558 16 17330233232334162149 35225 105 16527011735426719835 539174 4 18041283179425881550 56638632 33 17823118168743561027 > 455.72 5.6 5.01 3.29 2.42 4.95 2.05 -0.58 -1.2 -0.62 -3.72 -1.58 -1.69 -2.16 > 871.07 > 278.1 > 2 5 10 $$$$