58470368 -OEChem-04192415533D 56 59 0 0 0 0 0 0 0999 V2000 -1.4904 -0.7227 -1.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -2.1607 1.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 2.5465 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 0.9113 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 1.4868 2.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 3.2083 0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -2.9448 -0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 -1.3417 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 -0.0043 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -2.2666 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 -1.9463 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -1.2801 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -2.0992 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -2.4889 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -1.3435 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 1.0612 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -0.6904 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.7576 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 -3.1280 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -2.5466 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 1.2195 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5709 1.8885 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 0.6275 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -1.5783 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 2.2053 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 1.1923 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6842 2.8743 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 0.3715 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -1.0136 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 3.0328 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 2.3712 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 3.3133 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5175 0.0030 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 -1.2213 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7327 -2.0668 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 -0.1335 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 0.3388 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -3.3039 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -1.6360 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 0.2306 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -4.0645 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -3.0612 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 0.5677 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5265 1.7734 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 1.2445 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -2.6627 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 3.5179 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 -1.7118 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 3.8063 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 3.0961 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 3.2034 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 4.3665 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 0.6033 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5554 -0.6496 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 -0.5611 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 1.6049 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 56 1 0 0 0 0 6 31 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 58470368 > 1.2 > 1 136 77 156 64 137 35 68 138 94 73 162 45 39 51 113 80 69 13 4 104 88 163 121 44 87 168 150 95 63 146 98 62 172 97 103 119 37 70 161 170 47 155 101 120 127 49 79 2 125 59 32 48 27 123 36 33 30 46 179 166 160 141 5 108 180 34 112 133 58 74 29 145 60 117 114 55 66 43 165 100 175 3 176 67 15 122 71 105 38 31 177 57 148 54 144 99 85 53 75 147 106 18 169 153 130 134 181 24 7 109 72 84 20 132 173 26 158 102 135 182 149 12 61 40 52 23 124 56 110 14 115 92 89 9 17 126 142 65 21 91 116 28 41 8 118 50 93 22 171 167 129 128 6 76 131 90 143 86 154 83 81 164 151 159 111 11 96 19 178 25 82 152 140 174 157 10 16 107 139 42 78 > 42 1 -0.08 10 0.24 11 0.45 12 0.04 13 0.2 14 0.23 16 -0.14 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.63 32 0.28 33 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 56 0.5 6 -0.57 7 -0.57 8 0.06 9 0.14 > 9 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 31 anion 5 1 7 12 13 14 rings 6 12 14 15 17 19 20 rings 6 16 21 22 25 27 30 rings 6 18 23 24 26 28 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 037C2FE000000001 > 107.3756 > 55.959 > 100830 39 18410855443370474276 10290309 65 18270683052764088855 10554248 39 15267070263943812692 10580692 12 18411982447675372718 10670039 82 18412537730225473170 10730089 173 18272370879735840042 11136131 41 18116708509557017778 11456790 92 18187075162480578498 13726171 33 18267588992820731505 13911987 19 17987507131770329069 14394314 77 18340774741692144033 14765038 42 18059028172713281305 14790565 3 18408885156871967198 15001296 14 18190458453373156632 15419008 145 18188477018130773856 15604295 49 17987229118785783336 15876981 60 18198902698790940575 18336668 15 18261114093177029957 18603816 31 12324243922986957795 18608769 82 18341893021661559610 19611394 137 18044668735385958299 20511986 3 17677326092322332489 20721686 56 18265894851391569939 21033648 29 17631431498322732738 21236236 1 18411980269129415023 21756936 100 18341886403001392974 21792965 158 17555724757914820584 2838139 119 18340484577526789814 338550 245 18335142045989930868 350125 39 18411136948459259774 392239 28 18341341028338677953 469060 322 17385442120150811695 484989 97 18341336677732064072 5047190 69 18343012329152682664 5081480 168 15841261636019514443 5104073 3 17895747414074926810 5171179 24 17772453828207550193 54131252 71 18263902408185061752 59567204 34 18413670218511752113 6201320 215 18200868484142648184 > 648.65 18.5 4.32 1.1 22.76 1.23 0.08 6.18 -0.37 -2.66 0.04 -1.23 0.18 0.07 > 1405.37 > 357.5 > 2 5 10 $$$$