67229778 -OEChem-05032423403D 45 48 0 0 0 0 0 0 0999 V2000 -4.0900 -2.7593 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -0.0081 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.6167 -0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.2061 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.7084 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 1.4724 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -0.7921 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 0.8321 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 1.3517 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -1.3876 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -0.6574 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 2.8650 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.7361 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 3.4926 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 1.0025 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -3.3957 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 0.6313 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -4.8937 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 -0.1948 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 1.9745 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 0.3814 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -1.5755 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8634 -0.4230 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -2.3799 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -1.8036 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -1.0631 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -1.2466 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 1.2637 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 1.0771 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 -1.1511 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 3.4679 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 3.2777 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 4.5711 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.3833 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -3.1619 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 -3.0705 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 -5.1605 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -5.2486 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 -5.4190 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 2.7854 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 1.4541 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -2.0607 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8498 0.0254 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -3.4551 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 -2.4301 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 67229778 > 0.8 > 1 52 69 15 28 25 51 30 16 5 58 67 10 29 40 42 6 60 62 2 31 72 24 39 14 44 13 38 73 71 21 4 49 23 3 12 68 56 47 48 7 9 45 33 32 17 43 8 66 20 26 61 34 64 57 36 11 53 59 65 63 54 55 46 74 70 50 41 18 35 27 19 22 37 > 35 1 -0.36 10 -0.06 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 0.56 16 0.28 17 0.09 19 0.05 2 -0.28 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.58 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 -0.14 7 0.28 8 0.28 9 0.1 > 5.4 > 7 1 1 acceptor 1 3 donor 3 3 4 15 cation 5 2 4 15 17 20 rings 6 19 21 22 23 24 25 rings 6 5 6 7 8 10 11 rings 6 5 6 9 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0401D85200000001 > 64.3581 > 35.542 > 10391435 84 18337942480878394400 10411042 1 18194964265610148511 10595046 47 18409169918179251708 11186622 123 18261103093238654018 11197282 1 18338237196818110283 11524674 6 16917343715032443597 117089 54 18119537780176249403 11796584 16 18268429045373350298 12107183 9 17545600055076196128 12760667 363 18343298176410985261 1361 4 18410856564758384830 13911852 28 18051412070326993895 14251751 18 18341896303116780902 14341114 176 18411983533563211100 14420673 8 18269558252009794486 14461889 52 18271514365538140546 14844126 61 18410857685628655315 14866123 147 18412268337893606211 15042514 8 18410577318906000401 15183329 4 18337107861395541850 15250474 111 18188480273320767826 15320467 1 18410855481799339894 15803439 3 17536558883020287909 17492 89 18337953522775095028 17627616 140 17896875469791978674 17844677 252 18341618088284661176 17857418 61 18412261718684286548 18927931 339 18412830179207420901 19301676 85 18339070623091852375 19319366 153 17257096398545161725 19958102 18 18262790753693001317 21133410 171 17545261684542199251 21236236 1 18341049618664839460 21267235 1 18409452479560992593 221490 88 18340486776317923616 23424784 1240 18272664419861845702 23428019 142 17313104189171118915 23466295 7 18188778391738550147 23522609 53 18124628381753370080 23559900 14 18340476842032467121 23569914 2 11677131989515644686 3004659 81 18259978297079870396 335352 9 18412260602510358741 395649 100 18259708913454534538 4073 2 18409450276411250242 4214541 1 18340486664517054396 44062 13 18412265012565460951 5104073 3 18202567306099536328 531348 171 17533487941957877548 54583773 228 18335710490482539732 559249 180 18340202977858688917 56633871 153 18267315394940518387 59755656 520 18265892450521299405 6431902 208 18412258480152903710 6437827 68 18413107247205080118 7970288 3 18050848011871232967 8863177 126 18341332296612123354 999808 66 18041294200976264281 > 492.79 16.83 4.69 0.67 22.15 4.05 -0.02 10.84 0.51 -7.91 -0.87 -0.21 0.16 0.71 > 1078.893 > 265.1 > 2 5 10 $$$$