70459076 -OEChem-03292407203D 53 55 0 1 0 0 0 0 0999 V2000 -0.7292 2.0568 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 2.1193 -2.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 2.8327 -1.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 4.1022 2.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -0.3739 0.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.7865 2.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -1.9291 -1.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -4.2128 -0.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -4.7640 1.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 0.9468 -0.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9273 1.2739 -1.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8673 2.0414 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8886 2.8856 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6148 0.9198 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 0.6337 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 3.3339 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 0.5838 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 -1.6112 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -0.5306 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 0.3707 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -2.4728 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 0.3527 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -3.8195 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 0.1782 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 -3.2572 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 0.1261 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.4032 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 1.3482 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 3.7675 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 0.1708 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 1.8936 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 1.4021 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -0.3278 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 2.4734 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 3.9466 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -0.2207 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 1.5218 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 2.3932 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 0.2946 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 2.2358 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 -0.5745 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 1.1725 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 1.2879 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 -0.4642 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 4.3745 3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.0073 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -0.7461 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -3.6075 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 1.0492 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 -0.7140 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8925 0.0020 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -4.4731 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -5.7367 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 18 2 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 23 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 70459076 > 1 > 1 61 56 29 55 27 31 53 59 82 72 3 48 51 35 60 50 43 8 63 77 80 21 44 81 23 64 13 52 66 65 14 83 68 69 75 42 45 5 34 67 40 24 36 62 18 25 37 33 71 10 54 49 70 9 73 84 28 39 78 46 38 76 57 7 6 74 26 16 4 58 17 30 47 19 12 2 41 32 15 79 11 20 22 > 26 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 16 0.28 18 0.11 19 0.04 2 -0.68 21 0.23 23 0.41 25 0.47 3 -0.68 38 0.4 39 0.15 4 -0.68 40 0.4 45 0.4 48 0.15 5 0.05 52 0.4 53 0.4 6 -0.57 7 -0.57 8 -0.62 9 -0.9 > 9 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 14 15 17 hydrophobe 3 20 22 24 hydrophobe 3 5 6 19 cation 3 5 7 18 cation 3 7 8 25 cation 5 1 10 11 12 13 rings 5 5 6 18 19 21 rings 6 7 8 18 21 23 25 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 04331EC400000001 > 54.6158 > 91.978 > 10291535 26 18131347501731595200 11135609 149 17333067124539080503 11315181 36 18413103958188695572 11552529 35 18411418458180902200 11578080 2 17556576879009153777 12788726 201 18338499928557313803 13004483 165 18125730237999772538 133893 2 17471564430877035165 14844126 61 18339078302265569106 1813 80 17692553507564677110 23419403 2 17404631742282870607 23598288 3 17968677010985263364 23728640 28 18407760343728818458 3027735 51 18338507629766192982 3380486 77 16955394625825589881 4073 2 18413389822922247406 4409770 3 18336263522343780159 44802255 64 17822287925773691612 484985 159 18041271166909133590 497634 4 15936987343822927618 58260988 114 17095821991703842608 59755656 520 18336254653030774468 6669772 16 18264766550155293710 6786 2 18125735490829210955 9981440 41 17846496977115475788 > 486.69 10.05 5.75 1.89 38.63 4.02 -0.15 -3.01 -0.29 -9.49 -1.78 -1.79 -0.38 0.05 > 1016.898 > 273.9 > 2 5 10 $$$$