69100190 -OEChem-04242403133D 59 62 0 0 0 0 0 0 0999 V2000 -0.1709 -1.8982 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 -1.3039 0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -2.0446 0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -2.0443 -0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 -0.7943 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -2.2823 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -0.0152 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -2.8194 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 -0.6274 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 -0.2408 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -2.6015 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 1.0140 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -2.1376 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4991 2.2583 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0523 0.9328 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 3.4218 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5765 2.0961 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 3.3405 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -1.6492 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -1.6121 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.2952 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -1.2210 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -0.9040 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -0.8668 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 -0.4601 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 0.9635 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 1.2978 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 1.9580 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 2.6268 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 3.2869 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 3.6214 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 -0.7041 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 -2.4364 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 -2.8586 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 1.0268 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 -0.0024 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 -3.8673 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -2.8053 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -0.5043 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -0.0542 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 -0.0552 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2556 -0.9832 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 -3.6965 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -2.3484 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 2.3381 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4604 -0.0307 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -2.2891 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6242 4.3909 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3850 2.0330 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4705 4.2462 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -1.8852 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 -1.2978 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.1960 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -0.6301 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 0.5429 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 1.7384 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3968 2.8875 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 4.0617 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 4.6561 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 25 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 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 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 69100190 > 1 > 1 85 53 120 125 96 107 94 10 93 139 89 104 135 40 17 148 117 129 149 156 27 154 114 137 161 124 73 54 142 87 131 3 78 31 160 130 123 13 133 81 126 49 52 51 122 66 145 112 44 146 41 105 118 134 43 143 80 76 106 157 141 34 77 64 113 12 42 95 33 147 30 56 159 26 59 98 38 37 119 39 121 140 92 158 65 128 110 138 74 115 7 22 101 6 83 72 15 23 88 60 57 55 70 18 2 116 21 136 111 152 100 162 45 90 127 153 91 150 4 16 46 11 71 109 86 108 20 19 24 28 151 32 5 14 62 75 9 25 61 47 99 69 102 67 68 79 29 82 58 103 84 48 36 8 155 63 144 35 50 97 132 > 43 1 -0.57 10 0.14 11 0.33 12 -0.14 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.4 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 4 -0.55 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 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 8 0.27 9 0.27 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 6 3 5 6 7 8 9 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041E629E00000001 > 89.3333 > 40.597 > 10280341 67 18129369553565248888 10554248 39 17346044355032821078 10625338 131 18410005538246929816 10625338 86 18408326580044105267 10835480 77 18342741810194185127 10883706 17 9511466624059526988 11409948 41 16056334808992126382 11409948 8 18262533542215660745 11421887 103 18045209454773804477 11578821 258 18341897381502693617 11621639 254 18272923944072122237 11621639 307 17554034834423670396 12013929 112 18271262577512530454 12013929 29 17982736264823727937 12124843 1 17631728250229381733 125118 31 18409731785631576490 12522641 24 18041273250279489922 12522641 68 18131069372086529078 12661589 4 9655299194807804052 12895837 130 18343301500726670183 131241 285 18338786897546406493 13165054 27 18196647609217585324 13248334 5 18124034529062088566 13627175 4 11455894658963436253 13668630 136 11527947842012337323 13782708 43 10809342277888476615 14251757 52 18408039606686381304 14347424 109 18115020779981636898 14394314 77 18259984885807947349 14400156 413 18201720609785357512 14904525 67 18340203084958785524 15145343 15 18335715974508216308 15320295 198 18201440336751189480 15347591 1 18411700988939995711 15350500 55 18342175574569521180 15684393 108 10447632608993350570 15840311 113 18334859407514465158 16758388 162 18189326871810215626 16989713 51 16987148556070424351 16990366 60 8430320108916152886 16994733 274 18333731338015940760 17134984 74 11455896850040692196 17686467 74 18040999575426974971 2026 5 9943536214514896956 20691028 202 18410570729830088848 21130935 74 18186802504455541858 21424621 283 18334016098769928355 21585482 111 18410014351493726388 21647283 7 18333454248222068162 21781055 127 17603877698276252614 21792938 703 11671773910370103574 23516275 100 18339078181954556077 24771293 8 18261674865054232356 255183 451 11023815180808788883 2835820 40 18266459995921246964 3504750 166 10881690118323235179 3711267 37 18413116051751101657 3918712 181 18264485101539301425 406291 66 9439405722174068297 4169191 19 18201443562867610641 4366758 26 18047197625036194484 437795 150 13757778366009321533 444735 82 18335425694452201876 44880568 143 18343309171147851415 45377200 153 12829487026917142560 4756326 101 17749940061420606461 5718773 13 8790885176977824683 5937810 71 18060146397519204561 6201320 82 18270978893842109937 6289498 60 18334574624822801225 636775 72 18410293610520188337 636775 8 8574426556353896010 6698420 124 17967532407002749898 99344 41 18409167740066453444 9980921 7 18259980488536370629 999808 66 8286190648869583443 > 616.26 32.01 4.52 1.05 6.65 3.17 0.13 35.89 -0.14 1.01 0.49 0.17 -0.24 1.22 > 1324.927 > 336.9 > 2 5 10 $$$$