60167878 -OEChem-04262406283D 45 48 0 0 0 0 0 0 0999 V2000 -7.2087 -2.2986 0.4325 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7041 -0.5063 1.5487 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -1.6387 2.0530 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.4447 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 1.5255 0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 0.3537 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 0.1220 -1.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 2.5944 1.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 1.6169 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 1.3534 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 0.8636 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 0.3976 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -0.7838 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 1.2925 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 1.1694 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 0.6100 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 1.0477 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 0.9247 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -0.7559 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -1.9496 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 -0.1561 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 1.1324 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -1.9196 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 -0.3690 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -3.0983 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 1.4340 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -3.0829 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 0.8619 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6554 -1.1858 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 2.4446 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 1.9533 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -0.4375 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 1.4280 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 1.2187 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 0.9799 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 0.8180 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -2.0014 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -0.6079 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 1.7607 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8430 -1.9338 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -4.0000 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 -3.9750 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 1.2518 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 2.5746 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0416 3.4308 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 12 2 0 0 0 0 5 26 1 0 0 0 0 6 19 1 0 0 0 0 6 26 2 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 26 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 28 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 60167878 > 0.8 > 1 29 30 21 22 5 10 11 16 31 6 34 17 35 20 2 32 33 12 28 23 3 15 13 7 4 24 18 26 27 14 8 25 19 9 > 40 1 -0.34 10 -0.14 12 0.41 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.31 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.17 25 -0.15 26 0.72 27 -0.15 28 0.16 29 1.16 3 -0.34 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 9 0.51 > 5 > 8 1 4 donor 1 7 acceptor 1 8 donor 4 5 6 8 26 cation 6 10 11 14 15 17 18 rings 6 13 19 20 23 25 27 rings 6 5 6 12 13 19 26 rings 6 7 16 21 22 24 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 039616C600000001 > 97.7286 > 40.629 > 117089 54 17697889068860979150 12236239 1 17632571635255195028 12730499 353 18341609331251941816 13073987 5 18273496745504906384 13533116 47 18060695083711824096 13668630 136 18260830384178742043 13685833 64 18410013234274195321 13726171 33 16127235901244349608 13782708 43 18261952938749315702 14068700 675 15864068767138640989 14251764 18 16702018708139819381 14294032 229 15431708789138309596 15328684 2 16415488116292211219 15352257 5 18408606972040756163 15419008 91 17968921068001962701 15483637 11 18125432258023686086 15510794 2 18334288769379510821 15510800 12 17896050978532645339 15721738 202 18060138696352594882 1577012 14 16486971816820879596 16990366 60 18121215382435101770 17492 89 17771909329860900350 18335252 98 18335986449750706888 19377110 9 16988848254436756250 2026 5 18334012775056422435 21033650 10 16879070732871582253 21130935 74 18342178864641395251 21267235 1 18059295367102891990 21344244 181 18334581222356739738 21623969 137 18413672404761018774 220451 1 17561077042435859772 22149856 69 18411708668414711720 2303208 19 18333450928439168765 23081809 10 16988837289353977869 23522609 53 16916515877024117145 23559900 14 18340475772522242041 24771750 20 17681563859150226052 3383291 50 17676775361667531051 34797466 226 17676775339918276908 3663271 9 17917999377557419785 4461854 278 17346594137518905326 44880568 143 17676203550516291037 46194498 28 18113613491809598716 504843 32 11819290952968459393 5104073 3 17846499175917464896 54039377 194 17845655829831356190 5718773 13 18191301569045404866 58083652 198 17131537406561128385 6441014 3 17330835721921170342 6898599 12 12613628747550918008 9831232 110 18186802444245942734 999808 66 18408326579807065815 > 550.08 24.01 2.69 1.44 8.86 1.59 -0.09 11.44 3.79 -4.87 0.12 2.73 -0.09 4.02 > 1223.938 > 292.7 > 2 5 10 $$$$