53092413 -OEChem-04262423233D 52 55 0 0 0 0 0 0 0999 V2000 2.6247 -0.3089 -1.6287 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 2.4359 0.9802 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -1.4966 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -4.4704 0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 2.9791 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 3.0590 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.4914 -0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.5792 -0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 1.0887 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -2.6505 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 -1.5558 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 -2.6693 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -1.0136 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 0.2668 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -3.5877 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -2.2211 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -3.6244 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -1.1043 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -0.0713 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 0.7379 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -1.8229 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 -1.3517 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -0.5511 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1261 0.4315 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 2.3892 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 2.9472 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 2.8434 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 3.2945 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 2.2548 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 3.1569 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 2.1171 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 2.5681 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -2.7422 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -3.5402 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -2.8904 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -4.4523 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 1.7181 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -2.8189 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 -1.9918 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.6819 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 -0.4881 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 -1.1798 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4514 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8588 -0.3812 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4654 1.1560 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1156 0.9128 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 2.2945 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 3.9624 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 3.7804 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 1.9003 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 3.5116 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 1.6577 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 32 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 25 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53092413 > 1.4 > 1 87 31 2 80 65 70 52 42 33 7 17 97 86 44 54 76 91 28 38 98 68 34 16 96 30 60 5 79 3 41 49 84 32 77 26 94 43 4 90 36 71 64 57 9 21 93 81 50 35 40 53 63 89 74 22 20 45 75 48 88 69 62 82 14 83 95 13 19 27 92 56 67 10 11 15 85 6 51 23 12 47 58 66 24 46 25 8 39 78 55 61 37 59 72 18 29 73 > 42 1 -0.24 10 0.03 11 0.65 12 0.42 13 0.08 14 0.12 15 0.62 16 -0.04 17 -0.14 18 -0.04 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 25 0.57 26 0.34 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.19 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.23 8 -0.62 9 -0.55 > 8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 11 16 18 rings 6 13 14 19 20 21 22 rings 6 27 28 29 30 31 32 rings 6 7 8 10 11 15 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A203D00000001 > 94.5666 > 45.76 > 10864689 126 18339366257994404375 12156800 1 16010412566731742253 13402501 40 18340208586906590356 13617811 41 18187649137140918613 14725015 67 18336823078782258258 14931854 50 18337404729355752534 14932702 115 17909545056732377136 15351339 4 18191311477413475090 16067689 134 17550964585283668441 17093844 170 18267869552563199368 20642791 35 18410572860740477163 20764821 26 18337670931397057468 21344244 246 18267007531832447255 23559900 14 18333454257355438477 238918 7 18127395960078319856 3298306 158 18198903806612582945 4093350 32 17489881440419186845 484989 97 18337125539644592638 508706 21 18051136096496105102 5265222 85 17905614658839921468 532947 4 18339641248076633427 56638632 33 17682393646376923562 5776283 40 18191603032757492684 59755656 215 18341331183841462873 6669772 16 18340480166478877410 6823239 73 18411132515599804241 > 616.7 12.24 5.79 1.36 14.31 0.85 0.09 -0.48 -1.82 -5.42 1.24 -1.48 -0.43 2.29 > 1327.506 > 343.3 > 2 5 10 $$$$