69960034 -OEChem-05052419033D 45 48 0 0 0 0 0 0 0999 V2000 -2.4014 2.7766 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -3.6507 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 2.4879 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 1.0239 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.4740 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -1.4448 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -1.1796 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -1.1120 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -1.6666 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -1.6644 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -3.1945 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -3.1923 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 0.4031 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 1.2968 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 1.1663 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -5.1085 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 2.5936 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 3.7030 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 2.1156 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 3.4361 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 1.8308 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.1002 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 0.7588 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 0.1569 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -1.9099 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -1.4851 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -1.2563 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -1.3589 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -1.3550 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -1.2542 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 -3.5317 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -3.6217 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -3.6192 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -3.5280 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 0.8900 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -5.4483 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -5.6063 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -5.4468 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 3.2677 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0054 4.7168 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 4.2702 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -0.2088 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 1.8344 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 0.7496 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 -2.9864 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 22 2 0 0 0 0 6 25 1 0 0 0 0 7 24 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 69960034 > 0.8 > 1 28 31 15 23 19 29 10 32 30 9 17 27 20 16 14 2 13 3 25 18 24 6 22 7 4 8 21 5 12 11 26 > 31 1 -0.57 11 0.27 12 0.27 13 -0.18 14 0.26 15 -0.3 16 0.27 17 -0.15 18 -0.15 19 0.4 2 -0.81 20 -0.15 21 0.54 22 0.43 23 -0.15 24 0.16 25 0.47 3 0.03 35 0.15 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.62 7 -0.62 8 0.18 > 5.2 > 11 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 3 6 7 25 cation 5 3 13 14 15 17 rings 6 2 8 9 10 11 12 rings 6 4 14 17 18 19 20 rings 6 6 7 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 042B816200000001 > 52.976 > 55.933 > 10616163 171 18267304416402352391 10940486 97 16822227992488329414 1100329 8 18050843618309073560 11421498 54 17561097911708143344 114674 6 18409453595761898658 11578080 2 17387118780835952044 12107183 9 17910404896690557577 12156800 1 10730875471921684460 12553582 1 17978797804870312982 12969540 37 18192431870876228198 12990986 174 17545037104986001042 13140716 1 18051404364416842432 13402501 40 18262802985496187171 13533116 47 18201719544760192289 1361 2 18339358699247796723 13785724 45 17982464702552057911 138480 1 18338516313836208614 14790565 3 18122068868564410989 14844126 61 16893707242966760146 14863182 85 18336835276959260900 15003188 105 18187360991520775683 15110567 62 18337956795788049017 15250474 111 18271232941864108455 15320467 1 18266741286024271303 16728300 4 17607208062829311488 17138139 8 17197119065921107831 17492 89 18339360734888039723 17818456 19 17701551602042638793 18681886 176 18190458453864254144 19427546 62 17905045111995983977 19591789 44 18050004694683070745 19930381 70 18409448047070373131 20028762 73 18200028589759610382 20567600 347 18261113002133737810 20645477 70 18410011065542694141 20775438 99 17687701062341000741 20775530 9 18054505811835538715 21133410 32 16376977709061803370 21197605 99 17761782058427320003 21285901 2 17676480645047936709 21421861 104 18410296869798752265 23184049 29 18049721811289649748 23559900 14 18267016167993223077 238 59 18263937677316960650 239999 70 18201166537112956924 314173 41 18410297973668572671 33824 294 18410292557630728160 3882209 13 17470125238950177763 460360 51 18265068942171465489 463206 1 18196934589972194111 5283384 97 18269541897159206639 5309563 4 18411982438319754743 5486654 2 18194125337964290660 613672 6 17833244459791142423 6433294 58 18410292493322172259 6443956 14 18409733966905738045 6823239 73 18058177120089643542 9709674 26 18408328799998871537 9777508 108 17189810680597848408 > 478.73 9.57 5.95 0.85 16.1 3.8 0 2.17 0.06 -5.31 -0.01 -0.61 0.62 0.02 > 1045.489 > 256.8 > 2 5 10 $$$$