46498025 -OEChem-05052400363D 48 50 0 0 0 0 0 0 0999 V2000 -2.8814 -0.6546 0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 2.1881 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.6198 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 2.2714 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 0.9973 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.0862 0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 0.4333 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 1.6587 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -1.7968 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -2.5598 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 0.3090 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 2.7596 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 1.8128 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -0.0416 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.2639 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -3.5651 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 1.4099 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 2.6352 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 1.2033 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 0.0159 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -1.2555 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 1.0777 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -2.9736 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -4.2747 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -3.9790 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -1.2766 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -0.0963 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 2.2592 -1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -2.4293 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -1.5060 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -0.6364 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 3.7241 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -1.4797 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -3.8030 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 1.3138 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9631 3.4927 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.3565 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -0.8742 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -2.1568 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 1.9866 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 -2.7413 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -5.0565 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -4.5299 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -2.1869 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5364 -0.1956 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 1.4011 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 2.3269 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 3.1654 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 46498025 > 1 > 1 30 101 98 89 38 100 17 95 102 50 79 93 19 76 65 57 45 59 35 71 67 28 69 86 21 81 99 90 49 58 92 66 39 87 61 18 31 55 37 53 96 82 80 62 46 8 74 83 9 24 70 44 77 51 72 64 32 48 94 15 84 20 47 75 27 85 23 4 40 42 41 29 56 88 97 54 68 73 2 91 13 60 26 36 63 16 34 25 6 7 12 78 22 33 11 43 14 52 10 5 3 > 43 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.54 14 0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.36 20 -0.05 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.41 6 -0.52 7 0.08 8 0.09 9 0.42 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 10 15 16 23 24 25 rings 6 14 19 21 22 26 27 rings 6 7 8 11 12 17 18 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 02C580E900000001 > 89.8273 > 47.206 > 10871710 139 18340480183806965975 11014199 57 17474667733716660026 11513181 2 18202566198267460886 11524674 6 17917705790614698318 12107183 9 18263914467789213426 12788726 201 18195515107175387499 13402501 40 18268710506879953931 138480 1 17475231302134816059 14117953 113 18267582412513744852 14251757 5 18269561705258023634 14790565 3 18410576162721567017 14840074 17 18040157326737331996 21133410 171 17045360030403008850 23559900 14 17834110845416001319 249057 3 18410855426802391794 3298306 158 18270674247689949039 338550 245 18408885110117820334 3411729 13 18055918697932071209 4058900 60 18267879288979610121 5265222 85 18339930410491351196 7288768 16 17822009851973846610 > 542.79 12.82 5.07 1.08 5.43 4.86 0.34 -12.37 -0.42 -1.36 1.22 0.69 0.28 -0.93 > 1169.041 > 294.3 > 2 5 10 $$$$