60300942 -OEChem-03292403083D 59 62 0 0 0 0 0 0 0999 V2000 3.2428 -0.0262 0.1522 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 0.9115 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -0.0344 1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -0.0049 -1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 2.0640 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -1.5297 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 0.1705 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 0.0352 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 1.5092 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7067 0.2577 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 1.7298 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.5932 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.6633 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -2.1329 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -1.6124 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -3.0915 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -2.0505 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.5295 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -3.0090 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -0.5695 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -0.2369 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 1.0641 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -1.2468 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4997 1.3553 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 -0.9556 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 0.3454 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 1.9207 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 1.4870 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.2099 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 1.3426 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 2.0655 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 1.6318 3.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 -0.6384 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 0.7583 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -0.9580 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 1.5560 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 2.3325 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 0.2220 -3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -0.5570 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 1.0003 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 2.7242 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 2.4127 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 1.6892 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.6420 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.3081 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -0.8821 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -3.5043 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -4.2753 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -3.3589 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -1.8980 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -2.2645 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 2.3666 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 -1.7417 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 0.5721 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 1.2705 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 2.5475 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 1.0078 3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 2.2883 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.5189 3.9836 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 7 1 0 0 0 0 1 13 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 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 55 1 0 0 0 0 29 31 2 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 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 60300942 > 1.2 > 1 150 125 115 10 149 130 72 47 77 8 147 122 98 11 107 90 9 141 85 145 146 60 74 178 45 55 140 26 121 30 173 96 135 25 87 152 112 54 53 75 170 100 82 109 101 43 70 52 42 144 167 21 148 159 157 120 176 164 38 169 114 127 175 44 13 59 151 80 134 154 78 66 142 105 132 117 28 68 99 64 177 97 126 153 106 172 174 156 12 137 104 56 67 88 79 4 158 33 65 139 23 57 61 31 73 62 160 69 162 49 46 133 128 131 15 94 14 108 18 138 93 168 86 19 143 29 95 17 119 58 163 165 39 124 116 155 91 36 76 2 84 166 81 102 103 136 113 83 161 51 16 35 27 118 111 129 110 123 20 40 34 71 48 24 89 32 63 5 6 171 92 7 3 41 22 50 37 > 41 1 1.09 13 0.25 14 -0.14 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.65 20 0.54 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.37 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 -0.55 7 0.11 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 27 28 29 30 31 32 rings 6 7 8 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03981E8E00000001 > 89.2867 > 45.691 > 10670039 82 17703794682829612692 11007060 377 18411706512573146400 12107698 1 17561082531615157780 12156800 1 17098034295183111139 12166972 35 17901645103935616826 12633257 1 13695880211523460534 12788726 201 17846491492442381443 131258 43 16199292365362552123 13383668 362 10666103370957715077 13583140 156 16153715361870334780 13673619 4 14476956792158633613 13726171 33 17846219900143630601 13782708 43 14548725197316500973 14114211 68 18336264561346317563 14931854 50 18343294864437565757 15183329 4 18342745088098218766 17138139 8 18199732782450477111 17492 54 18410005533540310777 17909252 39 17203604848853472858 19311894 1 16986048795381523712 19319366 153 18263343838445062579 20642791 239 18342728612334899161 20642791 35 17916848219380562201 21792965 68 18334581278850495852 221357 26 17203326732667534904 249057 25 18199744752762052330 255183 451 16914512627843031751 3610482 184 17559142941828034048 4258327 124 17532102755291789190 42767 28 18060134323532620040 445580 182 12251901512055141636 469060 322 17750536107479523627 513202 73 11527954443245176499 563151 74 15574984079596112208 9953998 17 12252185216890207564 > 633.94 15.88 3.33 2.53 17.62 2.13 -1.22 -8.56 12.79 0.01 -2.21 -1.66 -0.56 -1.87 > 1356.94 > 349.1 > 2 5 10 $$$$