2134773 -OEChem-04192410363D 45 47 0 0 0 0 0 0 0999 V2000 6.7659 3.2139 -0.1141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 -2.2861 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -0.0074 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 1.6881 0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 -0.6001 1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -0.3631 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.7425 0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 -0.2452 0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -1.4797 0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 1.6695 1.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -0.5781 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 0.4238 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -0.1571 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 -0.2431 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.0342 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 0.4704 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -1.0053 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0339 0.0133 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 1.2659 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 -0.6671 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 1.6043 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0801 0.6378 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2977 -0.0348 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 0.3205 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4343 0.2241 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 0.5794 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3072 0.5312 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 -3.1985 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 0.1457 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -1.5728 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -1.3362 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 -0.4614 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 2.0621 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.9307 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 2.4225 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -1.4144 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 0.8870 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 -0.2726 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 0.3767 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4182 0.1867 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9460 0.8186 -3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1921 0.7328 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -2.8455 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -3.3370 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -4.1621 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 2134773 > 1 > 1 29 107 120 110 83 33 47 50 41 67 71 85 108 81 25 49 48 27 102 92 99 26 74 96 94 60 97 42 35 19 37 117 24 43 56 57 111 20 4 116 113 105 118 13 51 119 114 70 93 101 95 115 58 40 15 77 87 86 104 55 61 2 53 36 6 88 103 28 100 22 30 63 68 54 76 59 46 106 23 73 14 64 32 44 78 9 39 21 109 62 72 11 82 65 38 90 16 69 91 17 79 84 98 34 75 5 7 8 89 80 10 66 18 45 3 112 52 12 31 > 40 1 -0.18 10 -0.88 11 0.32 12 -0.07 13 0.14 14 0.57 15 0.12 16 0.72 17 0.08 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.57 31 0.37 32 0.37 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.31 6 -0.55 7 -0.42 8 -0.55 9 -0.23 > 8 > 10 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 5 5 7 9 12 13 rings 6 15 17 19 20 21 22 rings 6 18 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 002092F500000001 > 81.9566 > 50.747 > 10 15 9943517518764311219 10299344 5 17346882247702212989 106641 1 7853568007316092665 10670039 82 18334010550368565581 10835480 77 18338240474473730112 11135609 127 18267583684346901276 11456790 92 12973880429562023444 11475781 23 17385725798577470546 11638347 137 9367350344866688573 12082328 90 18343587335558916113 12838862 33 18342172298559149880 13533116 47 18201722825930720058 13540713 4 17982728872757172819 13540713 5 17983301426262671299 13617811 41 18272366486670378592 13668630 136 14117805721013080316 13673619 4 14045740430979308027 13685833 64 12175621785077377295 13782708 43 13686291379450049689 14068700 675 16128657457808981593 14117953 113 18341622525639382556 15119646 104 17346323652561059879 15183329 4 17704071794082607927 15198563 99 18336831879435278853 15510800 12 13757798191293464533 1577012 14 17918001546758666369 16994733 274 16443337634229055157 1818759 1 15554451838361349767 20157964 124 18410577288709399534 20281389 69 16515680039973794133 20554085 129 16805318916211610584 21033648 29 17749948994071691136 21150785 3 17632297886586754008 21781055 127 14851602143015042048 221357 26 18412261718378773200 22224240 67 11097855194622306825 23081809 10 17703518713615873611 23522609 53 17201951234725675456 23559900 14 18200594838448362448 23576562 1 18263921223930505925 3004659 81 16128654175989684433 3009799 131 18260832613340862120 3633792 109 18411705374179791016 4073 2 18263087763361219250 4098825 35 18339924797448896445 5104073 3 9150635503525367711 5219985 9 17060339617504216801 5758199 1 13912323482404291985 59682541 35 11383826061346149038 59682541 52 18411699863984637318 6081469 158 18114186307550266470 6126387 218 8358264740383329671 9689198 14 17821726118423989079 > 530.6 26.75 2.19 1.42 27.5 0.27 -0.23 -7.1 -12.6 -6.63 0.01 1.92 -0.14 1.57 > 1133.822 > 293.8 > 2 5 10 $$$$