5339 -OEChem-09272320573D 42 44 0 0 0 0 0 0 0999 V2000 -4.7299 1.4023 0.5479 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 2.7369 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 0.8752 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1384 0.4364 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 -1.7351 2.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 -1.9219 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 0.3034 -0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.2981 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -1.8069 0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 0.5144 -0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 1.3718 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 0.4504 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 2.2683 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 1.3222 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 0.4257 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 2.2435 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -1.0085 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 0.4908 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -1.3663 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 -0.4530 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 -0.4294 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 0.4436 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 1.3875 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 1.3638 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1459 -2.6447 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 -3.0418 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 -3.5045 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -1.4222 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -0.2576 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 2.9894 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 0.7202 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -0.2950 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 2.9447 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -0.6854 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -1.1287 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 2.1077 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 2.0681 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -2.9697 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -3.6731 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -4.5050 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 1.1260 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 -2.3879 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 28 1 0 0 0 0 5 42 1 0 0 0 0 6 28 2 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 26 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 5339 > 0.8 > 1 28 78 31 70 38 55 25 73 16 17 83 82 79 44 19 11 65 64 10 7 85 24 76 58 86 14 13 93 6 94 30 51 4 72 33 63 59 92 61 87 53 23 36 66 29 2 21 69 8 88 90 5 62 42 84 15 45 18 35 56 34 20 3 52 75 26 80 48 81 91 43 22 49 40 57 50 89 37 46 9 27 67 32 74 12 39 41 71 54 77 68 47 60 > 42 1 1.45 10 -0.18 11 -0.01 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.51 18 0.18 19 -0.15 2 -0.65 20 0.09 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.63 29 0.15 3 -0.65 30 0.15 31 0.42 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 42 0.5 5 -0.65 6 -0.57 7 -0.76 8 -0.18 9 -0.62 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 3 5 6 28 anion 6 11 12 13 14 15 16 rings 6 18 20 21 22 23 24 rings 6 9 17 19 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 000014DB00000001 > 73.4543 > 55.899 > 10554248 39 16660648458422413910 10622 236 18265042699145846655 11112241 14 15195568992102113943 11135609 149 16372107959640581122 11524674 6 17418372476697334023 11578080 2 13841095912297175665 117089 54 17685784918796754115 11809386 21 18411980299837881083 12236239 1 18335703828075808940 12616971 3 18187650184785208264 13533116 47 18041001701072088688 13994607 96 11242238693853240795 14251751 18 18271802445283002098 15183329 4 17676481761623336642 15250474 111 18408035204566922994 15320294 125 18411976979232550431 15728490 51 18411134763006610850 15799311 1 18341061752269184570 17844677 252 13110970790708716928 17857418 61 18408884040565098160 17913733 40 15410900647815446318 19958102 18 16081090410905015203 20028762 73 18335415730682255474 20511986 3 18335410249517222424 20775530 9 17410209934270167983 220451 1 18336274483047727832 22061861 79 16660362571828357810 23402539 116 18186805776787376573 23522609 53 18121533269184516840 23559900 14 18129935810342794497 249057 3 18342740715611196389 3383291 50 17489584598234627663 397830 11 17131255978717748912 4015057 19 17676777585949068284 439807 62 18189055455457105131 463206 1 18408604759921388082 484985 159 18340764940682016375 504579 68 18041010557389274278 5085150 59 17988635281934411311 5104073 3 18059857311053297824 531348 171 18040990688290554045 5326457 24 18334571326667322710 559249 180 18411697656555771187 59755656 520 16950289481716506033 7495541 125 18131630106353224512 > 530.81 17.95 3.28 1.5 22.11 1.93 -0.13 5.74 -0.61 -4.93 0.29 0.33 0.37 -3.3 > 1143.998 > 291.7 > 2 5 10 $$$$