60500983 -OEChem-05042418133D 51 53 0 0 0 0 0 0 0999 V2000 8.5263 0.9791 -0.3736 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0939 1.4036 -0.2628 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.5063 0.3762 1.5613 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7221 2.3522 1.1323 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 -1.5831 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1203 0.0591 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4146 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 -1.3209 0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -0.5183 0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -0.6728 0.5035 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1604 0.6434 1.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 0.0835 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -1.9388 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 0.1981 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -1.8910 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -1.4209 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -0.1658 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -1.2457 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -1.1194 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 1.1399 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 -0.7673 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 1.4918 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 0.5383 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 -0.3499 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 0.2238 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -0.6056 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 0.5418 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 -0.2873 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 0.2862 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 1.1551 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 0.5573 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 0.6520 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.4349 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -2.9904 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 -0.2230 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 1.2624 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -2.2824 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -2.5422 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -2.4269 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.7084 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -2.1416 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 1.8932 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -1.5265 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2362 2.5118 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -0.4575 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 0.4248 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -1.0462 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7830 -0.1682 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4251 1.4417 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -0.4857 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8886 0.5264 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 18 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 60500983 > 1 > 1 64 107 84 119 83 127 53 36 90 52 66 33 48 128 59 117 140 125 41 105 81 94 62 113 13 78 141 44 118 97 16 76 24 111 38 70 25 136 7 47 37 42 134 77 28 40 20 137 80 92 133 9 150 143 87 5 31 58 130 6 145 72 121 8 109 96 124 2 129 102 82 131 79 110 139 65 74 46 114 103 30 22 91 98 142 104 116 149 57 99 23 27 19 138 101 68 132 17 18 126 88 35 135 50 108 71 61 14 112 49 43 73 100 15 147 148 89 55 54 144 32 85 21 39 146 60 69 115 122 123 75 56 120 93 67 3 51 86 12 10 95 106 34 63 45 4 26 29 11 > 41 1 1.45 10 -0.55 11 -0.98 12 0.27 13 0.27 14 0.37 15 0.37 16 0.33 17 0.1 18 0.57 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 0.12 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.42 49 0.42 5 -0.57 50 0.15 51 0.15 6 -0.65 7 -0.65 8 -0.81 9 -0.84 > 8.2 > 10 1 10 donor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 17 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 8 9 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039B2BF700000001 > 68.8329 > 50.766 > 10 15 16660360385373564459 10533779 47 16370997461565512464 10625338 86 17458339732540695005 106641 1 14490194916283381343 10670039 82 16558752270627192795 11135609 99 9150876292213891769 11181472 205 17774731848458778986 11315181 36 15626223542075243707 11386260 185 15697990873422131192 11607047 141 17458332024429828360 12013929 27 11310897654827724753 12082328 90 18130784573495525783 13673619 4 10735880573553779082 13885169 127 10447936062278297315 14428016 86 18259703389630407962 150020 25 15410608207708165530 15064981 194 18265909135904144062 15183329 4 17489870435858672290 15276724 80 18411695452826624732 15461852 350 17489586801009083127 155225 1 18409448064798868433 15690457 1 9655576301364832924 15706992 2 18261684713957540937 1577012 14 18343857810428575607 15979999 66 15410610415511202450 1754911 235 17632577162993922180 1768 4 17967816054947542061 1818759 1 11671784896664279388 19302320 297 17022626398952321580 195137 175 17917997174265680889 20105231 36 11530752688639862320 2026 5 11167951250983774909 20505436 4 18409725162481906747 21033648 29 17969214702673691704 21095123 145 16008753528250204019 21095123 293 18408605850996536221 21150785 3 16774077397499694898 21267235 1 11095889280938161282 21585482 111 18262516967120148669 21792934 111 18273209821570139912 22224240 67 16660365883464739667 23576562 1 16629385021221600809 23729398 52 18045500803532162466 249057 3 17417809591126301318 3178227 256 16805041826712727300 3633792 109 17775008986162417006 3711267 37 18336275569664476125 4516262 110 18334849481987631223 474113 269 16773525370260317158 504579 68 17132117952773507906 5104073 3 15792843414110529873 5385378 56 17458620086852935258 54076057 127 18113900416287652123 5470011 282 15338837599522596472 5758199 1 18113899355651742875 58902169 19 17774998033616102036 59682541 35 14490192726087385492 5969126 39 11384117428044434675 6201320 82 18057329376031747049 636775 8 17632004369782886431 9663363 56 15647054868764959819 9689198 14 18408325458804621323 9953998 17 16950287308942751123 9962374 69 9799399010884373178 > 561.88 33.41 1.8 1.37 2.12 0.06 -0.39 20.93 -1.5 0.84 0.44 -2.21 -0.04 -1.06 > 1183.932 > 319.3 > 2 5 10 $$$$