60258405 -OEChem-03282413373D 49 51 0 1 0 0 0 0 0999 V2000 1.7772 1.9968 0.7994 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 2.9790 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 2.2276 1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -2.4851 0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 1.7942 -0.7326 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0300 -0.1976 0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3151 -1.3479 -0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 0.4428 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 0.7613 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 0.1882 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -1.0526 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 1.9600 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.5437 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 0.9034 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -0.3737 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.0391 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -1.7847 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 -1.2245 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 -0.0894 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -1.3665 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -1.3178 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -0.1448 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -2.2864 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 1.0569 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 -1.3090 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 1.0575 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 2.3558 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9549 -0.1605 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 0.9550 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 2.9466 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 1.1951 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 1.9244 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 -0.3696 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 1.7913 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -0.5273 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -3.0109 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -2.5524 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.0361 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -2.2474 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.7011 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -3.2728 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 -2.3410 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 -2.0795 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -2.2986 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9523 1.9736 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 2.3667 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 2.5277 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 3.2028 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9794 -0.2143 -1.3945 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 5 1 0 0 0 0 1 8 1 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 25 2 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 24 2 0 0 0 0 22 25 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 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 60258405 > 0.8 > 12 170 110 137 105 64 147 68 80 126 152 155 34 115 139 55 57 92 143 21 24 169 104 25 108 120 164 149 1 70 157 124 99 167 161 168 44 72 41 8 97 15 17 144 145 103 88 31 106 65 159 78 69 61 42 133 85 122 135 113 73 35 54 154 23 56 5 84 83 14 19 13 119 162 89 37 142 130 138 10 86 18 51 156 62 114 66 77 100 6 127 151 16 165 146 160 173 98 32 43 36 171 9 132 60 101 20 53 81 79 71 38 52 123 2 121 82 112 27 90 172 158 67 63 75 109 91 22 30 50 95 163 94 74 28 45 76 47 125 58 96 116 141 11 93 59 129 33 39 102 150 7 49 134 136 48 3 111 40 118 87 166 148 128 117 46 131 4 29 26 107 153 140 > 40 1 1.45 10 -0.15 11 0.09 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 0.54 22 0.12 23 0.14 24 -0.14 25 0.16 26 -0.15 27 0.14 28 0.16 29 0.15 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 44 0.15 45 0.15 49 0.15 5 -0.69 6 -0.55 7 -0.62 8 -0.01 9 0.2 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 7 22 24 25 26 28 rings 6 8 10 11 13 16 17 rings 6 9 14 15 18 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039778650000000C > 88.0632 > 40.617 > 10483366 6 17968663714194192178 10613725 11 18411703175108952183 10670039 82 17967813808600791845 10675989 125 17967534588835345352 10693767 8 18343576318108816278 10764073 3 18047723148813052976 11720765 8 18130785685459883040 11828532 37 18265619956526354831 12202916 173 18341896265180435582 12633257 1 12751230433213141617 13083527 12 13398629446320188050 13782708 43 16343415228772053967 14251751 18 16917062300196188047 14289585 56 17095805417072217149 14681490 219 18337671914712621972 14840074 17 16081088195160884639 14931854 50 18335410245855400845 15001296 14 17168426103203642885 15052358 14 18114473288084596022 15183329 4 18409169878790972054 15420108 30 17472428647233271488 15475509 8 18041284283601436748 1601671 61 17240480316595366780 17349148 13 14476967799964634421 1813 80 13038913252489429171 20465049 17 18041002851410862211 20567600 247 17275099548667046959 20567600 70 12391499911039012197 20567600 9 18113334193974559265 21458453 9 10303223830128712126 221357 26 18341891905271041673 22224240 67 8358251527708069068 22393880 68 18410847738447526305 22440779 20 15797129541968664634 23559900 14 18201431528252877769 3004659 81 18335423452779459758 3459 83 18268440044194063706 38570 142 17822014185848899603 4340502 62 10809342230674932800 439807 62 17059485383417504735 474 4 17530955917640872201 504579 68 18336249216472531519 513532 50 18271231811949547658 59682541 52 18059853991048566453 59755656 215 18334010575372900175 6081469 158 17846501405675391118 633830 44 17750231585280858870 67856867 119 10663805408872935699 7399639 24 17043461302184256778 8988823 20 16630524047059800394 9689198 14 13334751119698166102 9862260 156 18113331990798897834 > 547.53 16.49 2.75 1.73 13.37 0.67 -0.23 -3.15 9.21 -0.64 -0.42 -1.48 -0.16 0.72 > 1165.221 > 306.4 > 2 5 10 $$$$