28596146 -OEChem-04262402263D 60 63 0 1 0 0 0 0 0999 V2000 -3.2507 -1.8219 -2.3142 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -0.1161 -3.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 2.7891 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 2.5695 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -0.8250 0.8342 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6907 -2.2144 1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -2.0340 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -0.9582 -2.5577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -0.8374 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -0.8085 1.1048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0789 -1.9735 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -1.1388 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -1.7926 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -2.7468 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 0.4161 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -0.9054 2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -0.6843 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -1.6137 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -1.8540 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 1.6218 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.3375 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -0.6725 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 2.7490 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4645 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6505 0.5293 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -0.7827 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 2.6703 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 1.6211 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 0.3090 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 1.5109 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 2.8184 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9742 2.3736 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.5899 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 0.1343 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.6945 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 -1.8453 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -2.8977 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -2.7763 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -3.6301 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -3.1580 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -0.1474 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.7361 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -1.8933 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -2.4542 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -1.4875 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -0.6540 -3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 1.7266 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 -0.5952 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 3.6896 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 1.4036 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 0.5609 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -1.7153 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 3.5482 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 0.1502 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 3.8206 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 2.1128 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 2.6726 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4186 3.3158 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3875 2.1647 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 1.6107 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 28596146 > 1 > 1 106 93 42 81 25 95 7 104 76 82 100 87 103 99 74 3 44 88 98 19 68 53 108 70 45 101 15 94 112 72 77 56 78 35 75 41 63 102 11 96 28 89 29 61 50 46 66 32 23 51 92 57 69 36 39 65 58 91 47 113 114 49 64 79 55 73 60 34 85 110 8 107 9 83 30 38 86 37 52 43 2 10 40 111 80 84 97 67 24 18 71 54 14 22 48 12 16 90 33 105 13 20 6 21 109 17 62 4 26 5 59 31 27 > 41 1 -0.38 10 0.41 11 0.64 12 -0.12 13 0.21 14 0.3 15 -0.14 17 0.62 18 0.5 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 38 0.4 4 -0.36 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.87 7 -0.47 8 -0.49 9 0.41 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 6 15 20 21 23 24 27 rings 6 22 25 26 28 29 30 rings 6 5 6 9 11 12 13 rings 6 7 8 12 13 17 18 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 01B457B200000001 > 116.2347 > 60.943 > 105312 117 16845578634000473742 10906281 52 18129671777607879817 11370993 144 18186800288346699674 11578080 2 16878768406123600125 11991303 11 17561082552763181558 12596602 18 17894349986071283178 13911987 19 17632861897940176249 13994607 96 18413385458159223847 14251751 18 8718830868848360616 14251764 30 9222933869288189017 14739800 52 18335421266350800200 14840074 17 18343580733619799269 14950920 106 17822279185394055018 14951699 99 18114471110282839796 15163728 17 17774734094505485862 15575132 122 18342458162059078609 17492 54 17060051511335162979 17980427 23 18113621179589580895 20511986 3 17748821891811070763 20642791 268 17531253902113685774 20715895 44 17171244998268129021 20775530 9 10955186941925660929 21033648 29 18187944837127934195 21223535 225 18199187468424680848 21344244 181 12966831460648194301 21756936 100 18339921649411695018 22122407 14 18337955713324831056 23227448 37 18341613758419030547 23559900 14 18123202199276040727 23569914 2 17485045848099535184 2838139 119 18273213131612973784 44802255 64 17558844008183182116 5104073 3 16226865815000715778 513202 73 15503484947165279650 56638632 10 18041275590287417405 57035037 87 17603855703705967015 57527293 21 18059303063653547267 5951187 136 17550675413761921317 7288768 16 17822012042396364882 > 624.86 15.37 3.45 2.18 7.38 1.72 -1.15 13.43 2.69 -1.79 0.07 0.17 -1.5 -1.62 > 1329.388 > 350.8 > 2 5 10 $$$$