179337 -OEChem-05042407083D 63 67 0 0 0 0 0 0 0999 V2000 4.2593 -1.6026 -0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 2.3506 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 0.7526 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 1.5115 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -4.1962 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 0.8465 -0.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 0.8327 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 1.3451 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 -0.0477 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 0.4817 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 0.3911 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 1.6537 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 1.5673 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 1.9529 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 0.1244 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.6350 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -1.0617 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 2.2042 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 1.3028 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -0.2290 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 1.1470 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.7999 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 0.8985 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.8717 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 1.8142 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 0.0529 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 2.0965 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 1.2238 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -1.6669 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -2.8550 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.4486 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -3.6367 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -3.4335 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -3.9352 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 0.4322 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3186 1.8500 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 2.3899 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.2959 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 -0.0056 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -1.0931 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1552 0.8994 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3617 -0.5269 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5674 -0.3131 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2610 1.3706 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 1.2913 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 2.7036 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 1.9848 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 0.5107 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 2.7140 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 1.1140 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 2.0149 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.3943 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 2.5089 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 -0.6282 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 3.0089 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.9116 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -3.0250 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.2385 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -4.4020 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6996 2.3555 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.9234 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -4.1365 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -4.6316 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 60 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 179337 > 1 > 2 70 94 92 41 11 88 74 140 13 22 103 96 101 72 119 91 29 35 121 75 97 134 59 106 68 67 28 104 137 127 76 47 19 12 131 55 142 51 25 112 118 129 120 61 31 143 77 50 71 17 109 89 82 122 105 84 14 49 23 85 80 1 130 20 125 83 95 117 45 144 81 21 3 90 4 63 100 124 78 24 102 116 107 9 44 99 46 27 39 60 98 53 57 110 135 16 115 113 133 108 43 5 52 136 73 111 33 114 79 126 40 26 36 37 7 139 8 93 86 87 15 123 42 34 54 138 146 6 64 62 18 128 32 10 66 56 141 58 30 132 145 65 48 38 69 > 42 1 -0.08 12 0.27 13 0.28 14 0.08 15 0.06 17 -0.01 18 -0.15 19 -0.15 2 -0.36 20 0.04 21 0.08 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.14 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.53 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.45 7 0.27 8 0.27 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 5 1 15 16 17 20 rings 6 14 18 19 21 22 23 rings 6 16 20 25 26 27 28 rings 6 24 29 30 31 32 33 rings 6 6 7 8 9 10 11 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0002BC8900000002 > 100.8551 > 50.808 > 10258939 38 17532089410934700213 10299344 5 17632859720223620917 10674148 151 16845288341556111688 11136131 41 18115300073352448731 11578080 2 15767771404728365770 12522641 33 18335139782900614769 13150687 139 18336837416216873606 13347071 3 18126840724425005279 1361 2 18335984194508228816 13617811 41 18334016090069496844 13692114 37 18201427087441770978 14068700 686 18190456056997943557 14347424 109 8070017857965229790 14394314 77 18270967843814397553 1454969 45 18408885127007740589 15131766 46 14853606694440858574 15444296 7 18114189678229234005 18365409 1 18337112387816630431 18608769 82 18410856594764717807 19319366 153 18337381648244402815 21133410 62 18189878878577259927 21133410 90 17130991031171215875 21344244 181 17775011146193558886 21360443 126 18409166653734607092 21521721 280 18413390934063633217 23516275 137 17203068308717473623 23576562 1 18117290349193377420 404807 78 18040727991301563891 4258327 124 18115041813222254724 437795 51 17988920093747172401 > 675.1 21.73 4.19 1.34 24.17 5.54 0.12 -13.88 -6.51 0.14 0.32 0.53 -0.06 -0.09 > 1460.95 > 373.1 > 2 5 10 $$$$