5487084 -OEChem-04242406213D 55 61 0 1 0 0 0 0 0999 V2000 1.0701 2.1361 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -0.6041 2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 1.2380 -1.7421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 3.9339 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -2.9108 -0.5174 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1121 -0.1609 -0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6807 -1.1936 0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8602 -2.2175 0.7842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2551 1.0954 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7543 -0.5613 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.7048 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.8067 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 0.5086 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 0.6446 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -1.4985 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -2.0206 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.0835 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 0.0007 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -1.1673 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 1.8302 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 0.2682 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 -0.3881 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -4.0666 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 0.7300 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 2.6391 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 2.0732 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 1.0204 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -0.3078 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 1.1169 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3432 0.4570 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -2.9665 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 1.4522 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -2.3480 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -2.3472 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 -0.0841 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -1.1329 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -2.0997 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -1.4481 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -2.5714 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -1.6779 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 0.9199 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -0.7391 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 -2.2270 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -1.0526 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -1.3127 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -3.7911 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 -4.6471 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -4.7418 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 0.3497 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 2.6851 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 1.5236 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 -0.8255 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8213 1.7036 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3383 0.5383 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 4.1311 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 5487084 > 0.6 > 2 4 1 3 > 36 1 -0.36 10 0.06 13 -0.14 14 0.45 15 0.14 16 0.27 17 -0.14 18 0.14 19 0.14 2 -0.68 20 0.08 21 -0.14 22 -0.14 23 0.27 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.53 45 0.4 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 6 0.14 7 0.28 8 0.27 9 0.34 > 1.6 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 13 20 rings 5 10 18 19 21 22 rings 6 13 17 20 24 25 26 rings 6 21 22 27 28 29 30 rings 6 5 6 7 8 12 16 rings 6 6 7 8 13 15 17 rings 6 6 7 9 10 11 14 rings > 30 > 3 > 1 > 0 > 0 > 0 > 1 > 6 > 0053B9EC00000002 > 125.8725 > 67.977 > 10411042 1 17977664208746904402 10554248 39 17631448952901330261 10863032 1 18194117645545332098 10906281 52 18187659036618028828 10948715 1 18195529418454154426 11421498 54 17847067683178538185 12107183 9 17696481680859193801 12236239 1 18201715163624394891 12422481 6 18115008775774325960 12633257 1 18114166575768849562 12788726 201 17060065809370755001 13140716 1 18116152353866421970 13224815 77 17313111839018964239 13631057 29 17984695890949747191 13726171 33 14130783192974594911 14068700 675 17344357640151149774 14739800 52 17489012816862750569 14790565 3 18047195425469301500 15081414 286 18261396633057865829 15163728 17 18122364607480186260 15238133 3 15430313586724386965 16945 1 17968926609047005906 17818456 19 17558277518733928289 1813 80 17841443535400994110 19377110 9 18130231549348532483 20157964 124 18411135827852688141 20511986 3 18130489895599267189 20715895 44 17840309922434540417 20739085 24 18114467846081691388 21033648 144 18043517520276604285 21033648 29 16588845971786859189 21033650 10 15769235885380568315 21197605 99 18045225088042616355 21421861 104 18339364063123463736 21452121 103 18335699421127977497 21859007 373 17460018605898825237 22182313 1 17823124653885084749 23419403 2 17387943466697920622 23557571 272 16081634596404568565 23559900 14 17131282242358647319 283562 15 16462196835625738612 3004659 81 17632018525040141943 335352 9 18335135436715211396 3411729 13 18334859441299385144 34797466 226 15482388767971490137 3633792 109 18339348679616070565 397830 11 18188227463677756489 4340502 62 18412831317452940379 4409770 3 16681484980424801830 460360 51 18116996585644942693 474 4 18339080492134134208 5081480 168 17915752967948887908 5104073 3 18042399299823930889 513532 50 18130797741405929678 59755656 215 18410580569689997540 633830 44 18270122443208530796 8272917 22 18411135840152105542 9841814 1 18115588136745128874 9981440 41 18196091272763875466 > 588.93 11.04 3.27 1.46 16.62 0.55 0.02 -4.28 1.78 -5.74 -0.7 0.14 0.17 -0.47 > 1357.935 > 301.8 > 2 5 10 $$$$