54661088 -OEChem-05142413003D 72 76 0 1 0 0 0 0 0999 V2000 3.2739 3.6300 -1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 2.6340 -1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -0.8758 2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -1.9424 -3.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1179 -1.8334 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 0.3974 0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 -0.7588 -1.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -0.3055 0.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 2.0341 1.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9673 0.0254 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 0.9465 -0.8317 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6255 2.1942 -0.8212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9765 0.5234 0.8278 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6958 1.9709 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9950 -0.1249 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -0.5108 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 3.4797 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 2.2463 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -0.3009 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -1.1703 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -1.6736 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.9832 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -2.4065 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 -0.3369 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -2.1161 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.3658 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 -2.2650 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4481 -0.9168 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 2.2499 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 1.0018 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 1.2427 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 0.3410 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0957 -0.9146 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0014 -0.9449 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 -2.1711 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 1.1842 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 2.2603 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.3624 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 2.6440 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 0.2770 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 -0.9389 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 4.3484 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 3.4478 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -1.0027 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 -0.9790 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 0.1069 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 1.7190 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 -2.9957 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -2.9241 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 0.7570 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 -0.6379 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -2.6148 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 4.4529 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -3.0733 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -2.2776 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -3.0929 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5359 -1.0214 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 -0.2558 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 2.5623 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 3.0753 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 0.6679 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 0.2009 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 1.6162 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 2.0410 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2022 0.9925 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 0.8640 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 -0.4511 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 -1.2176 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4728 -1.4496 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0130 -0.7167 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 -2.8463 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -2.7173 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 53 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 54661088 > 1.2 > 1 28 30 3 21 32 34 8 12 24 25 31 16 17 23 11 18 7 9 29 19 27 13 15 20 10 22 14 5 26 33 6 2 4 > 35 1 -0.68 10 -0.81 11 0.3 13 0.44 14 0.06 15 0.3 16 -0.03 17 0.28 18 0.57 19 0.69 2 -0.57 20 -0.15 21 0.62 22 0.3 25 -0.15 26 -0.14 29 0.3 3 -0.57 31 0.27 32 0.27 33 0.27 34 0.28 35 0.28 4 -0.57 44 0.15 46 0.37 47 0.37 5 -0.56 52 0.15 53 0.4 54 0.15 6 -0.66 7 -0.47 8 -0.73 9 -0.73 > 13 > 13 1 1 acceptor 1 1 donor 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 5 22 23 24 27 28 rings 6 5 10 32 33 34 35 rings 6 7 16 20 21 25 26 rings 8 6 7 11 12 13 14 15 16 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 03420FE000000001 > 78.5612 > 65.979 > 10190206 1 10953737747188035230 11135609 99 18334576883985576467 11578080 2 17129280225016044192 12035758 1 17560792217700968050 12106331 60 18269541776673327161 12422481 6 18131062740650949383 12838863 1 18272079527289540047 13383668 362 18198048390861388168 13811026 1 18410006616024848617 14040221 8 17531522089305348493 14068700 675 17967809414538264904 14955137 171 18409732820798271176 15219462 58 17469327388349673411 15849732 13 18412259523908597066 16991971 28 18335991891484619026 16992727 255 8934707912051079274 16994733 274 12751518470499292259 20028762 73 18411419492682919499 21304304 249 18411699889965509099 21583282 1 17604446217931624700 21781051 124 17988651770408643534 22149856 69 17488204694130535547 22956985 138 17982739562646721527 392239 28 16702014292944945233 4340502 62 16056879134928296087 439807 62 18041564763111411035 563151 248 16486962995047465261 6328613 192 8142082070358005923 9896288 288 17558836087752480393 > 666.03 19.64 3.45 1.95 18.31 2.07 0.94 -12.94 -7.22 -0.85 1.17 -1.13 -0.7 -1.39 > 1409.713 > 369.3 > 2 5 10 $$$$