56697190 -OEChem-04242421173D 61 65 0 0 0 0 0 0 0999 V2000 -1.3541 -4.3455 0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -4.0296 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 0.3743 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 0.2417 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 1.7099 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 0.7043 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 3.1271 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 3.9194 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 4.0335 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 5.3635 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 5.2331 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 1.7528 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 0.9957 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 0.3038 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 0.4690 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6366 0.3196 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.3857 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -0.6946 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 -0.5205 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 0.1296 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -1.9801 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.6620 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 -3.1034 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -2.9438 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 0.6432 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -0.4959 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 0.5313 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 -0.6079 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4863 -0.0943 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -4.4183 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -4.5703 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 3.0000 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 3.8005 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 3.5992 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 3.5364 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 4.3754 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 5.9741 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 5.8145 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 6.1385 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 5.0233 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 0.9152 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 2.0634 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 1.3202 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 -0.2526 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.6913 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 0.9008 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -0.3379 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -1.4480 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -2.0594 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -1.5563 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 1.1465 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 -0.9211 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 0.9338 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3215 -1.0979 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 -0.1816 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -5.4801 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -3.9686 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -3.9996 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -5.4327 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -4.9036 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 -3.8287 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 56697190 > 1 > 1 39 2 33 3 29 19 6 17 4 37 38 7 5 11 18 35 27 21 36 26 40 32 12 24 28 16 20 14 22 15 25 23 10 8 34 31 9 30 13 > 33 1 -0.36 12 0.48 13 0.37 14 0.37 15 0.41 16 0.37 17 0.37 19 0.31 2 -0.36 20 0.1 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.28 31 0.28 4 -0.84 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 0.14 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 15 cation 3 5 6 12 cation 5 7 8 9 10 11 rings 6 18 19 21 22 23 24 rings 6 20 25 26 27 28 29 rings 6 3 4 13 14 16 17 rings 6 5 6 12 15 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0361216600000001 > 135.6831 > 50.929 > 10165383 225 18198912418397266353 10290309 65 18051140189674050921 10319688 45 18339923843560098279 10411042 1 18194683906987532507 105312 117 18267867181609454900 10595046 47 18261114127937428180 10940486 97 18334018285277670572 11049842 53 17901981585001001590 11056379 131 18410862066125544780 11059845 2 18048853244844129226 11062273 19 16968851754838860109 11297750 10 18128807728080570457 11445158 3 14202557155851511654 11763715 3 18046082702384414252 12107183 9 17973154029629965930 12788726 201 18334010639766041026 12988421 55 18052827944407708801 13009979 54 18042696172179113455 13140716 1 18339928237891774049 13690498 29 18270684285287034950 13757389 114 18337117761121690380 13782708 43 17702948174846156190 13911987 19 18118388572062095005 14068700 675 18263077880456315711 14347332 77 18337670931486818990 14508225 48 18196363943737851175 14790565 3 17834396722185557825 14844126 61 18407763638153247417 14856354 85 18339369651123926758 15042514 8 18338236076442861283 15230672 131 18120093889048406722 15250474 111 18260817182235888354 15326921 28 18048300164341393096 15439362 3 17616248079191409389 15876981 60 18261398883277935644 15927050 60 18196371424975587047 16087824 20 18410292503040663573 16990350 14 17187855212480551264 16992828 155 17531806818992479780 17844677 252 18410859893410637464 17980427 26 17547840863926302341 20101258 96 18265062494823973009 21033650 10 18117867489385635774 21120745 212 18263656219346630285 21796203 349 17612632150946980739 22311459 1 18410855443513009433 23559900 14 18124027085919336712 23929065 36 18340469141218850448 24771750 20 17689722961234643597 249057 25 17895197732003190956 255183 313 18270141040870531865 283562 15 18339360769701348393 3418910 222 18118972631843150572 3504750 166 18043514046523482090 3610482 184 17823722853051900532 4015057 19 16414896605439125008 4144715 1 18411986841415918992 4409770 3 18409162195780372661 5372103 7 16591104188820710925 550186 7 18271530818555707084 57634706 229 17914635868409806016 581034 39 18190186693818191820 6327066 14 17972031436337043813 6376802 90 18269846315792943398 6673363 416 18049741891043371116 6677587 24 15800681737784031781 6700243 42 17841188629297452356 77188 2 18050566545636814101 9896288 288 18335711489875530971 9981440 41 18120660128345124385 > 606.3 13.94 7.3 1.13 33.74 1.15 -0.07 0.63 -1.21 -17.42 -0.53 0.71 0.47 -0.79 > 1318.271 > 331.7 > 2 5 10 $$$$