7946312 -OEChem-05072402003D 52 55 0 0 0 0 0 0 0999 V2000 4.9599 2.3338 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 2.5918 0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3790 -0.4337 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -1.0085 -1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -1.2698 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 2.5210 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 2.6403 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.1090 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 1.5861 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 0.1925 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 0.0064 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 0.8645 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -0.4438 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -1.4958 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -0.8177 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.7181 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -0.7144 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 1.9987 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -2.7992 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -2.0265 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -3.0707 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -0.9125 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -0.4302 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -0.8170 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -0.3347 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 -0.5281 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 0.8129 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 0.1422 -2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2633 1.0214 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 3.2036 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 2.8494 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 2.5169 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 3.6432 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 1.7487 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.7438 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.8208 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 0.0789 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -3.6342 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 -2.2325 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 -4.0981 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -1.1389 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -0.2790 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 -0.1172 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 3.0930 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 0.7900 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 1.6448 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 0.5448 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 0.9116 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 -0.1592 -3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7174 1.9658 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1478 1.0288 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9494 0.2028 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 44 1 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 7946312 > 0.8 > 1 7 4 2 8 5 10 9 3 6 > 35 1 -0.65 10 -0.17 11 0.34 12 0.09 14 0.31 15 -0.18 16 0.03 17 -0.15 18 0.63 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.62 6 0.14 8 -0.14 9 0.14 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 2 18 anion 6 13 14 17 19 20 21 rings 6 16 22 23 24 25 26 rings 6 5 8 11 12 13 14 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0079404800000001 > 108.6178 > 50.866 > 10411042 1 18121502359164249970 11578080 2 13263833818007595844 12107183 9 18055084150725256753 12236239 1 18060421339528533651 12403259 415 17530960276895800183 12616971 3 18202001023372747111 13533116 47 18413392038254797866 13782708 43 17458631154930857587 14117953 113 18130793304330666910 14856354 85 14129352793193218233 15081414 286 18187929516399568148 15119646 104 18343863311938485127 15183329 4 18411128118170088359 15419008 47 17603303731088015909 1577012 14 18131633417756691615 17349148 13 17417813976066533639 17857418 61 18060416902247256538 18335252 114 18411129213861846573 20028762 73 18202280274074000038 20511986 3 17774713255487462065 21033648 29 17530958103394448103 21130935 74 18410298034131074347 21267235 1 18338524049694625538 21279426 13 18188203204858812981 21792934 111 18339917134668234088 21792961 116 17749670680349380186 22061861 79 18187081749979448903 23081809 10 18060134362646027831 23522609 53 18057911158640781817 23559900 14 18187930616448798146 23569914 152 17326015505250465975 24771750 20 17174353681705023605 25147074 1 18270979954993963592 255183 451 18055646006259297510 29717793 49 17989491809781423326 3004659 81 18186240615463367874 314194 84 18341895216273991650 345986 75 18199179603669026178 34797466 226 16515695463048438694 350125 39 18410299078103162040 3882209 13 17033283724295169346 4015057 19 18337669814805780979 4073 2 18042131006397588395 4098825 35 18334575725098533377 46194498 28 17386010623475860716 504579 68 18130516283540698012 57724786 102 18041285482177439469 70251023 43 18263648360189312746 > 568.35 18.88 2.84 1.32 21.47 0.64 0.65 -2.26 0.58 -6.14 -0.01 2.67 0 -0.63 > 1250.18 > 307.2 > 2 5 10 $$$$