3242913 -OEChem-04192420213D 67 70 0 1 0 0 0 0 0999 V2000 -4.9649 0.9240 0.5002 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 1.1751 1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 1.4902 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 2.5018 -1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 3.8635 0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -2.6338 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4171 -1.1454 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -0.7670 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 1.6624 -0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -0.4118 0.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 -2.6964 -1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0616 -2.9838 0.9643 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2004 -3.4950 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -1.1929 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -1.4749 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 -3.0216 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -3.7333 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 1.4053 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 1.4354 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 1.7421 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 1.8221 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.1548 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 1.9261 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 0.2658 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 1.9801 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 0.9763 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -0.6930 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 2.1300 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 2.3926 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.7123 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 1.7466 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 -1.3796 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 -3.6858 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -4.9918 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -2.9948 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -3.1787 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -4.5594 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 -3.4184 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7386 -0.6470 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -0.9788 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -1.1311 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 -1.2738 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8732 -2.7231 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8625 -4.0960 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 -2.5026 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -3.3938 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -3.5764 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -4.8096 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 1.1700 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 1.7097 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 2.9629 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 1.7805 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 0.1020 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 0.0744 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 1.1240 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 1.1718 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.5644 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -1.7255 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 2.3953 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 0.6773 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 2.1007 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 2.2689 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3111 -3.7560 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 -3.4697 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -4.9307 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 -5.2122 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -5.8193 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 30 2 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 28 2 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 3242913 > 1 > 3 28 76 64 98 99 110 86 90 52 31 44 103 100 85 105 9 74 93 48 102 38 78 12 58 40 107 92 51 106 65 71 79 101 75 67 27 73 96 30 42 29 84 88 97 70 91 62 55 33 59 68 43 47 56 49 87 37 60 11 16 6 94 53 50 18 104 77 21 39 36 72 41 63 82 66 7 81 17 26 46 80 5 83 61 25 23 69 57 109 108 89 54 32 10 1 45 22 95 19 111 20 14 24 8 34 4 35 2 13 15 > 30 1 1.45 10 -0.66 14 0.36 15 0.36 18 -0.01 19 -0.15 2 -0.65 20 -0.15 22 0.14 23 0.3 24 0.3 25 -0.18 26 0.3 27 0.3 28 -0.15 29 0.05 3 -0.65 30 0.71 31 0.18 32 0.78 33 0.28 4 -0.28 49 0.15 5 -0.57 50 0.15 59 0.15 6 -0.43 7 -0.57 8 -0.85 9 -0.66 > 9.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 4 21 22 25 29 rings 6 18 19 20 21 22 28 rings 6 8 11 12 13 14 15 rings 6 9 10 23 24 26 27 rings > 34 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00317BA100000003 > 55.0039 > 45.796 > 10305334 12 18199754644329794887 11135609 99 18410575042795172270 117089 54 18410295843238998894 11796584 16 18201445791660484741 1361 4 18411135853400900526 13782708 43 18410290345580210980 14747282 305 18410583868873954979 15001296 14 18186515523361704554 15082195 135 17606404508402688972 15361156 5 18041010547860946316 15475509 35 17987793154510985192 15510800 12 18189052156473563059 16728300 4 18201998867842581559 17627616 140 17824254891451297555 18393751 57 10159693621247069789 18603816 31 17916850371185499981 19246450 95 17768266625994744281 19301676 85 18263356053348149447 20567600 247 18411979204246706864 21033648 29 14117531913070185689 23559900 14 18339073899856025649 24983565 74 18194110820964800314 32027 91 18411130316676781624 373842 8 18413389839121669110 439807 62 18340205310389687207 4435113 14 18413394232783405486 463206 1 18186806893436331545 474113 269 17917136304649682239 5104073 3 17632300137493009241 57816373 69 18408606950291581100 7970288 3 18267585707122886686 > 653.39 18.79 5.87 1.49 16.07 6.16 -0.35 19.86 2 3.28 0.5 -1.75 -0.27 0.6 > 1367.143 > 373.9 > 2 5 10 $$$$