60193938 -OEChem-04232408193D 63 68 0 1 0 0 0 0 0999 V2000 -3.1099 -3.6229 1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 0.6923 -2.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 4.4181 0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -2.5467 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -1.0049 -0.8286 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3170 2.2718 -0.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -0.1955 1.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.3390 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 -2.0171 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -2.0750 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -1.7785 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 0.2136 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 0.9589 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 0.4524 -1.0882 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1140 -3.5658 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -3.2513 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 1.0807 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 -2.5449 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 -3.7936 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 2.3759 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -1.2879 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 0.7429 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 0.9262 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 3.4042 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 3.5151 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -0.9055 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 2.0580 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 3.3321 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 -1.7104 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 0.2540 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.3148 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 0.5618 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 5.6958 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -1.3568 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -2.8096 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -2.8960 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -1.4487 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -1.6845 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -2.8494 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 0.9931 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -4.1756 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 -2.4586 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -1.6138 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -3.6884 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 -4.5469 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -2.3645 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 -0.8031 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 1.7466 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.0382 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -0.0557 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 3.8836 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 3.0919 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 4.0968 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 4.4820 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 1.9317 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 0.8886 -3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 -2.6211 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.9045 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 -1.9077 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 1.4547 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 6.4427 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 5.9255 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 5.7901 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 31 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193938 > 1 > 1 8 11 7 3 6 9 10 5 4 14 13 2 12 > 45 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.16 32 0.16 33 0.28 4 -0.51 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.81 50 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 0.05 60 0.15 7 -0.62 8 0.16 9 0.22 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 5 8 11 12 13 14 rings 6 7 26 29 30 31 32 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9200000001 > 99.1859 > 61.076 > 10006869 2 18054225702674220189 10074138 170 18193252153462958306 10411042 1 18267300014256637435 1100329 8 18408885140403760633 11115154 58 17839983594992603991 11445158 3 15983120729620168418 11456790 92 18188499107570207523 11578080 2 17274836726437851186 11763715 3 17911782872401358110 12166972 35 17749941288663193438 12293681 160 17109352787495371965 12422481 6 18059296577503396003 12788726 201 18263658409790403079 12977781 61 17773607026536708438 13140716 1 18339361984754996025 133893 2 16660938789357769782 13540713 4 17988368053512102886 13540713 5 18041858271852930716 13692114 37 18270965618762063157 13782708 43 17846224337071908750 14028597 1 17968086521934175619 140371 6 18334577983703575370 14068700 675 18262788704851734530 14150022 121 18338784711428690336 14178342 30 18411982446851803534 14400156 260 18193862520441025857 14705955 166 18270949228713143026 15081414 286 17477513240097468597 15324884 4 17690314537361155971 15338160 23 18412537730832128384 15420108 30 17975410214251468393 15775530 1 17842861944161117006 15927050 60 18051130294064496363 15968369 153 18058157496141591588 16992752 21 18265622151212458182 18365409 1 18339634530953875221 18681886 176 17612349301427715644 19301679 30 18410857667890298818 20642791 13 18408881819983376698 21033648 29 17976520729886916456 21304303 172 18410854373649538227 2132832 1 18187082913968041654 21344244 78 18121770888233519266 21421861 104 18120663692740075050 22223350 30 18055935207306465214 23559900 14 17024862912408415078 23845131 108 17979631239200875681 23929065 36 18341602720574476569 244849 19 17274555213259765366 25147074 1 18041008366454838638 376196 1 17626659406449946565 3886686 26 18195244404388118386 394222 165 17462889469055288860 4058900 60 17767126397770760864 563151 97 17833816189444038485 653340 110 18412542081106562971 7226269 152 18336817650656220327 79837 15 18267308629955401593 9658208 31 18054240833933382534 9896288 288 18411693262768051610 > 641.59 11.77 6.35 1.62 12.28 5.57 -0.75 -6.79 5 -13.57 1.74 1.91 0 -1.21 > 1407.212 > 348.9 > 2 5 10 $$$$