58449031 -OEChem-04262404363D 46 49 0 0 0 0 0 0 0999 V2000 -1.5512 0.3367 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 -0.8191 -0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 0.0448 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 0.6159 -1.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 -2.8290 0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -2.3138 1.5542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 2.2137 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 1.7308 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 1.9934 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 1.5463 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 1.2797 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 -1.2823 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 0.7087 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 0.1613 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 3.3282 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 3.1080 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -0.7444 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 3.7751 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0826 -2.1965 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9812 -1.4262 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 0.1229 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -0.8013 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2006 -2.2869 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -1.9775 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 -0.4781 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 -1.3290 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 -2.4816 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 2.5905 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.2882 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 1.0810 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 1.9346 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.6760 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 3.8552 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 3.4667 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.0807 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 4.6421 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 -0.2487 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -2.7394 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5843 -1.1998 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 0.4441 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0730 -2.9122 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 0.4219 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -1.0981 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -3.1783 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -1.5618 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 -3.1876 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 21 2 0 0 0 0 5 24 1 0 0 0 0 5 27 2 0 0 0 0 6 24 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 58449031 > 1.4 > 1 14 73 21 91 9 98 83 66 43 19 94 97 79 107 60 62 64 7 77 3 89 72 20 18 5 27 34 95 28 51 87 69 6 90 31 105 24 48 82 22 57 11 33 26 103 8 46 41 35 96 76 10 2 84 86 63 93 65 54 55 58 104 12 4 92 75 32 29 45 74 17 85 30 16 102 40 67 100 44 37 70 53 81 88 68 15 61 59 80 13 99 50 42 106 39 23 78 71 52 101 47 36 49 38 25 56 > 42 1 -0.57 10 -0.15 11 0.51 12 -0.2 13 0.49 14 0.19 15 -0.15 16 -0.15 17 -0.11 18 -0.15 19 -0.15 2 0.29 20 -0.3 21 0.4 22 0.1 23 -0.15 24 0.41 25 -0.15 26 -0.15 27 0.16 3 -0.87 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 5 -0.62 6 -0.9 7 -0.14 8 0.2 9 -0.14 > 6 > 11 1 1 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 cation 1 6 donor 3 2 4 21 cation 5 2 12 19 20 23 rings 6 2 4 12 14 17 21 rings 6 5 22 24 25 26 27 rings 6 7 9 10 15 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 037BDC8700000001 > 83.7042 > 55.935 > 11273773 46 18336543820779000863 11410812 94 16516239631890324094 117089 54 18055362336448894622 12107183 9 18200047153088675801 12124843 1 17894918382513500510 12166972 35 18187088359975945684 12760667 363 18410578344543574937 13533116 47 18270682103153991905 1361 4 18123468543204319503 1361 87 17749683985899484371 13631057 29 18336270029794064576 13690498 29 18260825973558773869 13782708 43 18335135440809770855 13911852 28 18412545418264373265 13955234 65 18055911249647326128 14123256 34 18342181055085064430 14866123 147 18267870476218805089 14919807 6 17895738640395076055 14931854 50 17822298946734184330 15019793 15 17978792638220932543 15183329 4 16081083770800977374 15510800 12 18261110802978594458 15519825 34 15338540735419511423 155225 6 10015570732047029850 15803439 3 14851897941238109816 15927050 60 17910392024520012164 17134984 74 17749108911554033794 20028762 73 18131354115554203878 20165401 70 18199749327208522103 20505436 4 17056400256194628476 20691028 202 8718242630355023038 20775438 99 17977649128662937418 208703 8 18340204099124935998 21033650 10 16588297255740549125 21130935 74 18124601032097097691 21279426 13 18261382348281456349 21344244 78 16486985019861623505 21585483 132 18127956706688086975 21682296 61 18410014373237107263 21703447 108 18340479049962415560 23522609 53 18050605964441410436 23559900 14 18041279980102546557 23569914 152 17833229114859100695 23569943 247 18409731760194946771 244849 19 18194091158213876173 25269216 80 14635447047302121635 270888 7 8718823176519715964 2748736 6 8862939451037908838 2838139 119 9222934951477217408 3004659 81 18040715870475975396 32027 91 18341045328562015051 345986 75 17703796941729762121 34797466 226 16951125226538994005 3627633 1 18268996388789399536 439807 62 18260552216696212135 46194498 28 17532087366023697100 465052 167 18272374187240375716 474113 269 18059849581029718575 5104073 3 17846505850413103217 5309563 4 18412545375451584146 5718773 13 18411138030453733246 5874358 3 16916205807146498255 6034566 193 7997966865208107601 6327066 14 8646480809033497448 636775 8 18270411482456424662 6697151 62 18200007613350748917 6712543 237 15267346193252542847 7970288 3 18340767053220389206 8863177 126 18336547239124685799 > 524.87 20.68 4.1 1.24 5.94 2.22 0.01 -25.45 3.83 -4.12 -1.35 0.24 -0.15 0.64 > 1158.05 > 279.8 > 2 5 10 $$$$