44484785 -OEChem-03292402013D 80 83 0 1 0 0 0 0 0999 V2000 -0.4285 -2.5587 10.8920 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 0.4812 -1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 3.9184 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 5.6031 -3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -1.4409 4.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -2.0447 -3.9907 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5047 2.8514 -1.6891 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 0.6637 3.8186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 0.1249 6.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -2.9244 -6.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -3.5780 -7.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 -1.6762 -6.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -2.5754 -5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -3.8879 -8.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -1.9894 -7.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 -2.6469 -9.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -0.2580 -2.3111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1836 -1.2376 -3.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.7125 -3.1073 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2601 1.6822 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -3.1418 -3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 1.4458 -4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 4.1029 -2.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0119 0.5243 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 2.9007 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 1.6769 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 4.6999 -2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 5.0814 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -0.5757 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 1.7250 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 0.6178 2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -0.5297 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -0.3365 4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.5600 7.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 0.0627 8.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -1.8578 7.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.6123 9.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -2.5328 8.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -1.9100 9.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -3.6589 -5.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 -2.9142 -7.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -4.5061 -7.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -0.8978 -7.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -1.2563 -5.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -1.8254 -5.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -3.4438 -4.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -4.2945 -9.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -4.6639 -8.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -2.6548 -7.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -1.0664 -8.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -1.9273 -9.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -2.9186 -9.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 -0.8346 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -0.6569 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -1.8626 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.1028 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 2.0453 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 1.1302 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -3.7323 -3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -3.8214 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -2.7688 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 0.7581 -5.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 1.8918 -3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 2.2256 -4.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 3.9042 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 3.9358 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 5.2589 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 5.4611 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 4.6172 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 5.9541 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -1.4686 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 2.6251 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.4216 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 5.9600 -4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 1.5332 4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 1.0660 6.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 1.0736 8.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -2.4077 6.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -0.1280 10.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -3.5435 8.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44484785 > 1.2 > 3 16 37 51 63 39 17 30 59 41 50 65 19 47 48 9 20 46 14 45 38 64 15 43 35 54 21 6 10 60 23 56 13 57 29 7 1 36 25 42 62 49 11 44 5 52 8 40 53 28 27 58 2 33 22 18 61 24 55 4 34 32 12 26 31 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6C8B100000003 > 121.0732 > 55.871 > 10100884 174 15668628350899683979 10411042 1 15597695634228005452 11297750 10 15168722302507867533 12013929 94 15744626641391569435 12539745 222 15751669078334768649 13248334 5 15302716537289134828 13383668 254 12953262658237621649 13540713 4 15829930099933870850 14068700 675 15739842627870930780 14150022 121 15609527543685096037 14725015 67 15671442078094704151 15347591 1 15672286455754576728 15419008 145 16035395828931103911 17686467 74 15311148588877468921 19301679 30 15962773051509715434 19611394 137 15532674923377315289 20105231 36 15964744488775285602 20982279 24 15953209396492837451 21130935 74 15389120391573839275 21133410 127 11662221679761108983 21792961 116 15309460774447123598 21927370 108 15742937761619253364 23576562 1 8707831757972123035 25242607 90 15312276743637099819 2747138 104 15312274497542531187 3383291 50 15667502463788169211 4073 2 15534364786638507714 44280117 145 15745471006297770464 4461854 278 15532961973586378434 5028188 123 15962774078138432146 54039377 194 15667503541565938674 54728670 133 15536337383503281564 57303763 176 15603888062246014670 57527293 21 14597340361805569444 57527295 17 12701897223159133492 57527452 28 14721757386674298215 6698420 124 15687787349598138497 9896288 288 15678481099995767443 > 751.93 30.47 6.53 1.19 57.27 9.13 0.14 -47.23 10.98 -12.54 0.65 -1.15 0.09 0.31 > 1580.785 > 423.3 > 2 5 10 $$$$