68051235 -OEChem-04262400153D 61 65 0 0 0 0 0 0 0999 V2000 7.9711 -2.1166 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 -0.2219 -2.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 -2.5213 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 1.8030 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7462 -2.7052 -1.8326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 2.2475 0.4891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 3.7593 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 0.1088 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9972 -2.2279 0.8156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.4112 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -0.2543 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 -1.2851 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7053 -1.7008 -2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -0.6462 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 2.4517 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -1.5012 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 1.6504 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -0.3366 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -0.4930 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 -1.1179 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 0.3097 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 -2.2591 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 2.7890 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 3.9727 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 1.7336 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 0.8270 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 2.1279 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 0.7091 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 0.3148 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 1.6158 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1174 -0.4186 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 0.1740 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2160 -1.9115 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 -2.5076 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 -2.7808 2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -2.1223 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -0.8199 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.4599 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.4190 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -0.1945 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -1.2976 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.3646 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -3.5887 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1197 -1.3143 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 -3.0020 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 2.5732 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 3.2019 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 4.9696 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 0.5234 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 2.8384 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 -0.3882 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 1.9731 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8442 0.1289 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -0.2124 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 0.3786 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2156 -2.2724 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 -2.4578 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8049 -2.2275 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 -3.4671 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 -3.2368 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 -1.8403 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 32 2 0 0 0 0 3 34 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 6 47 1 0 0 0 0 7 15 2 0 0 0 0 7 24 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 55 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 68051235 > 1.2 > 1 50 48 17 53 67 16 57 18 74 72 63 25 64 22 40 62 52 30 34 49 46 55 24 60 58 77 37 28 83 71 29 26 6 81 69 75 36 78 3 38 32 13 82 47 31 68 44 73 2 10 70 43 39 65 14 8 76 20 35 21 79 59 19 66 51 80 27 61 42 56 23 9 41 33 11 4 12 7 15 5 54 45 > 50 1 -0.36 10 -0.06 11 0.03 12 -0.14 13 0.41 14 -0.15 15 0.14 16 0.08 17 0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.55 23 -0.3 24 0.08 25 0.1 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.3 32 0.54 33 0.3 34 0.57 35 0.06 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.36 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 55 0.37 58 0.37 6 -0.6 7 -0.57 8 -0.73 9 -0.73 > 9.8 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 4 7 15 cation 5 4 7 15 23 24 rings 6 1 5 12 13 16 22 rings 6 11 12 14 16 19 20 rings 6 25 26 27 28 29 30 rings 6 4 10 15 17 18 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 040E612300000001 > 102.2657 > 76.271 > 10 15 11024106560058269535 10883706 89 12966585101292213036 10952577 141 15937798612191001141 11135609 99 18409727391357981863 117089 54 18411989043868939523 12539747 164 18266747878862140833 12655364 131 17418099819806317503 13008946 119 17480295008980814408 13782708 43 18260261971454331177 15352257 5 18186799214873576123 15510800 12 18413673499882869942 16991971 28 18412265013135101634 19841028 212 18410288146973531281 20028762 73 18131060516200723406 208703 8 18341609300264433492 21033648 29 12103853375646506433 21267235 1 18343297046201921397 21585482 310 18413393133070837310 21781051 124 18410016545942439902 21792938 703 18410301307312391346 21867018 265 16732990833960964307 21895439 516 17822016431810768671 23569943 247 17767410076456395866 23576562 1 17676776439192443892 255183 451 18410573989853438780 2747138 104 18343016671116393776 3383291 50 18343295972866786079 3862424 121 17604727684487295883 4169191 19 8070032172959540391 437795 150 17677060122421024891 4461854 278 17704351083016645478 484989 97 18187088389993568803 504579 68 12612744710000394689 54039377 194 18272651238026049566 57527293 21 14691702434366931168 57527295 17 17678168296338518672 6289498 60 11312055465312973443 9896288 288 17916028945779357697 9962374 69 18059280071632568492 999808 66 18343022185981183911 > 672.79 28.21 3.96 1.81 10.79 1.84 0.07 -31.9 3.98 -1.45 -1.12 1.2 -1.42 4.35 > 1474.78 > 360.6 > 2 5 10 $$$$