69038830 -OEChem-04242415223D 65 68 0 1 0 0 0 0 0999 V2000 3.8987 1.2634 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.1087 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 -2.4778 0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 2.8904 1.8655 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 1.2175 -1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 2.4564 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 0.7788 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 0.3050 -2.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -0.0525 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 -1.1052 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -0.7028 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 -1.8584 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 -1.4688 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 0.6253 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5869 -3.2361 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.3722 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.7936 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 2.0730 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 2.2126 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 1.6239 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 0.9175 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 1.7845 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8372 0.2687 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4618 2.9755 1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.8550 -3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 0.7603 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 -1.2117 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 1.0824 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 -1.7859 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8692 -2.0029 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -3.1515 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9410 -3.3684 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -3.9427 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 0.7105 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 -1.8205 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -0.6327 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 0.0653 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -1.3901 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -2.6334 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 -1.1718 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -0.7624 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 -1.9577 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 1.3818 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.1163 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0129 -3.7395 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3610 -2.5987 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 -4.0218 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 2.5297 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 0.4436 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 1.2506 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2536 0.4539 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 3.5226 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 0.1710 -4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 1.6379 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 1.2970 -3.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 0.9767 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7716 0.7616 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6813 2.1481 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 -1.1908 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5636 -1.5678 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 -0.1210 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 0.3326 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -3.5983 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6844 -3.9844 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 -5.0058 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 24 2 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 22 2 0 0 0 0 6 24 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 69038830 > 1.2 > 1 88 22 98 67 53 99 51 72 56 69 68 65 9 70 91 77 7 28 89 52 32 64 61 30 29 25 59 31 50 81 57 42 37 94 39 92 79 8 49 86 66 71 20 60 19 48 14 97 13 10 5 83 55 75 17 23 11 82 63 84 90 87 3 54 15 38 62 27 93 74 36 46 43 47 34 44 16 96 73 45 26 76 12 24 21 35 2 85 4 6 18 95 78 41 58 40 80 33 > 39 1 -0.36 12 0.27 13 0.27 14 0.28 15 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.36 21 -0.15 22 0.41 23 0.39 24 0.47 25 0.28 26 0.55 27 -0.14 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.62 48 0.15 49 0.15 5 -0.55 50 0.4 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.4 62 0.4 63 0.15 64 0.15 65 0.15 7 -0.7 8 -0.85 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 8 donor 3 4 6 24 cation 4 5 7 8 26 cation 6 16 17 18 19 20 21 rings 6 27 29 30 31 32 33 rings 6 3 9 10 11 12 13 rings 6 4 6 19 20 22 24 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 041D72EE00000001 > 116.6415 > 55.917 > 11135609 99 18410291420034191630 11393246 34 18334009523670519091 11796584 16 18261100847186691185 12106331 60 18271514300491079904 12166972 35 18113339717244960844 12218070 45 15697134366211230876 12539747 164 18194969547898105760 12975358 362 10806840919628604347 13383668 90 17096083567643883703 1361 4 18262519320122909736 13782708 43 18336263552392512685 13947930 73 18340485672326894766 14344974 204 18338796844353417095 14951699 99 11455896862081288999 15230672 131 18187920639377004267 15352257 5 18334575763078278723 15510800 12 18411697690346421174 15803439 3 14418130738113467553 16990366 60 18341050838841811611 16994733 274 10447635899676932942 19438510 23 11383835973935314118 19611394 137 18060417980374031264 19841028 212 18335980888311274146 2026 5 18410007741481431691 20775438 99 16881043522998256432 21424621 283 11024106555837460692 21781051 124 17988652887358343926 22122407 14 12247388051199157818 23559900 14 14563115610581927100 24983565 74 17972023761652681010 25025965 108 17988628741042760751 2747138 104 18060139813207303274 3383291 50 18412538808510788674 392239 28 15554438613376784808 406291 66 18334856125690498202 437795 139 18113902658476247318 50009960 94 17986663986619886215 5104073 3 16270788121305791005 5718773 13 18410291445191981131 5937810 71 11242246317014418911 6009941 240 18271807892014274361 636775 72 9943507623328947042 636775 8 18341900641841248638 6376802 90 18049720715714858997 9896288 288 17915464900012968921 > 637.5 24.35 4.2 2 15.46 2.93 1.16 30.91 -4 -3.31 -1.72 1.24 -0.82 0.29 > 1359.968 > 351.9 > 2 5 10 $$$$