20923691 -OEChem-04262417373D 52 54 0 0 0 0 0 0 0999 V2000 -6.5230 -0.5416 -3.7489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -2.7122 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 -0.3212 -0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 2.3003 -1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 1.6852 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -0.1620 1.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 0.1178 0.9449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -0.4983 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -1.3958 1.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.2976 1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 2.0670 0.9367 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 0.0481 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 0.7586 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 0.0154 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7488 0.0813 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 -0.0790 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0209 0.3017 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -0.3561 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.4846 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -1.4666 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 -0.1797 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 0.9097 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1387 0.2611 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2162 0.5821 2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 1.0652 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 -0.2202 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 -1.3110 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9844 0.0001 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.0451 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -3.4838 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 3.3920 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 1.0380 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -0.7042 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 0.3111 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -1.4511 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -0.3594 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 1.7746 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1371 0.4303 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 0.7310 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6864 1.4952 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8600 -0.2580 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 -2.1713 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 2.4486 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 2.7426 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8644 -0.0284 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4478 0.0698 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -4.4314 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -3.6966 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -2.9640 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 3.2865 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 3.5486 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 4.2943 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 10 14 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 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 28 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 20923691 > 1.2 > 1 29 69 87 135 114 79 39 128 66 130 8 48 93 122 117 27 111 28 67 77 119 112 64 55 102 50 53 65 88 4 118 96 51 126 100 49 12 75 37 125 78 90 22 97 84 44 35 123 94 56 107 17 9 45 60 110 116 124 140 72 24 38 115 108 57 85 92 20 54 23 103 98 68 127 16 42 19 14 34 76 61 109 46 91 26 2 139 63 6 31 95 25 13 59 105 18 74 83 131 132 71 86 43 81 11 7 5 104 138 62 89 52 40 41 80 21 47 113 99 137 70 15 133 73 106 101 36 82 33 30 136 3 141 10 32 129 120 134 121 58 > 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.12 16 0.57 17 -0.14 18 0.12 19 0.72 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.08 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.36 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 9 > 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 15 17 21 23 26 28 rings 6 18 20 22 25 27 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F452B00000001 > 100.9474 > 55.822 > 10 15 10447922880284609395 10299344 5 17917994966720945239 10369192 42 16515398565561956195 10533779 47 11527958889026757061 10835480 77 18260837046395951776 11135609 127 18339079415195153792 11135926 11 18335986394074875395 11456790 92 11386364850879562046 11761917 142 15575539276827421509 12082328 90 18411141329869233881 12717326 120 15625649648054256877 12838862 33 18409164446933813304 13533116 47 18272091561523769842 13782708 43 14979663430031953391 14068700 675 17060338526777767633 14117953 113 18410022027391016654 14294032 229 16629142965808155593 14344974 204 14476097047629369205 14598715 104 16588294012802565005 15119646 104 18060140890516549103 15183329 4 18272930518628211231 15198563 99 17895474704899894197 15276724 80 18410859836864178837 15510800 12 14333134125910852045 1577012 14 18060703879572536505 16994733 274 14996555162845557813 19841028 212 15984555390826722542 20157964 124 18335709338793032898 20554085 129 15791728624788782032 21130935 74 10087629404026621533 21781051 124 13686302426154096396 21781055 127 13623525724541658192 22224240 67 9079112259100974529 22956985 138 16268857126212406046 23081809 10 18060144214857672811 23522609 53 17773624687389514624 23559900 14 18338802341963634936 23576562 1 17896318198575463343 255183 451 17912940392343341190 3004659 81 16702020898098257001 3534868 343 18271259222826995092 3633792 109 18334017176917216352 5219985 9 17846780693601417817 5470011 282 18411697703689875927 5758199 1 12251902590356060393 57634706 306 18041278889465410640 58902169 19 18130507513223111781 59682541 52 18410009923329144298 6081469 158 17603590691297197190 9689198 14 17167859760125349647 9831232 110 14979964661732015244 > 586.47 28.23 2.31 2.12 14.66 0.67 -1.3 1.47 -13.58 -5.75 -0.62 3.98 0.21 -5.16 > 1247.367 > 327.5 > 2 5 10 $$$$