71024473 -OEChem-03292405343D 41 43 0 0 0 0 0 0 0999 V2000 -2.7746 0.7924 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.4684 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -3.4650 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 -2.0419 0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -0.1864 -0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 0.8304 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 0.2362 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -0.0159 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.1710 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -1.3996 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 2.2165 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.0640 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 0.3200 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 3.0174 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 2.4522 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 0.4632 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -2.2067 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 0.3646 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7230 -0.5014 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 0.2214 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 0.0751 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 -0.2116 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -0.3579 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1370 -0.9641 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 0.7833 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -0.9477 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -2.3183 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.6652 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 0.6449 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 4.0981 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 3.0957 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.2617 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -0.5016 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 0.4613 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 0.1847 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -0.3158 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 -0.5821 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 -4.1545 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6284 -0.5445 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7198 -0.6458 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1711 -2.0561 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 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 M END > 71024473 > 1 > 1 26 17 73 5 12 59 27 87 89 39 74 85 34 9 63 21 36 2 8 28 37 49 53 62 13 45 4 6 56 25 79 71 81 55 86 66 42 33 7 50 69 58 32 77 19 38 67 10 88 30 84 3 72 82 29 51 54 47 75 64 70 57 46 78 24 41 22 65 18 83 48 80 52 61 90 44 68 76 40 23 15 60 43 31 11 20 14 35 16 > 33 1 -0.36 10 -0.3 11 -0.15 12 -0.15 13 0.45 14 -0.15 15 -0.15 16 0.34 17 0.81 18 0.08 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 0.05 6 -0.15 8 0.32 9 -0.09 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 17 anion 5 5 6 7 9 10 rings 6 18 19 20 21 22 23 rings 6 6 7 11 12 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043BBF5900000001 > 55.4462 > 45.829 > 10165383 225 18262802995088935684 10411042 1 18194964042493414694 10595046 47 18272089435404266097 10688039 33 18333448742201562901 10912923 1 17847063294259927197 11724838 91 18131066077803485300 12107183 9 17910965638466188761 12166972 35 18059576858663580976 12236239 1 17561086920908093589 12596602 18 18342178873769205363 12616971 3 17917705799494854749 12730499 353 18335988657443050756 13073987 5 18413672400941019425 13533116 47 18409733953978189834 13782708 43 17968094166511471603 13785724 45 17697610891906948286 13911852 28 18048875196079742782 13955234 65 18412539934118514456 14170010 4 18410572895168923736 14341114 328 17561367288083565221 14461889 52 18263641947243749923 14565420 104 18057315292353318792 146900 427 17846216704207569833 14848160 23 18113056043539776159 14863182 85 16558752274436967366 15250474 111 17917417766177488639 15419008 91 17604131723805797261 15475509 35 17168690948409296834 17492 89 18127697032552757070 17844677 252 18411422774254113893 18222031 100 16298391248893488341 19377110 9 17775289361263210881 19489759 90 16443339893508115245 20028762 73 18272650108508744926 20157964 124 18410574023896145916 20505436 4 17773874376077664556 20771845 171 17894638067931567220 21049683 271 18261117340762974124 21130935 74 18409453596653455515 21267235 1 18343023242875363758 21344244 78 18130213879599954136 21859007 373 17459452408612219173 22061861 79 18113617881091523039 2303208 19 17676777521945837787 23081809 10 17918278654101809089 23559900 14 17313115158490640036 23845131 108 18121497118971034234 239999 70 17748827432092224056 25147074 1 17845922035012120614 3004659 81 17918283038472108228 34797466 226 17095248050976719493 3663271 9 18201726167499451715 4073 2 18189619517405759475 4325135 7 18059858398070309309 4340502 62 18335418010306711878 465052 167 18411983520868207174 5104073 3 18341614763547308529 59755656 215 16805319973042519019 8988823 20 18410576192785746804 960060 61 11746939797492920372 > 465.45 19.5 2.54 1.08 31.69 0.58 0.05 4.86 3.12 -7.22 0.23 1.1 -0.02 -0.01 > 1012.751 > 254.2 > 2 5 10 $$$$