57415502 -OEChem-04182423513D 53 57 0 0 0 0 0 0 0999 V2000 0.0847 -1.6103 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -3.4166 -0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -3.0431 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2907 2.0139 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -1.1747 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -2.4798 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -1.6880 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -2.0850 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -1.7180 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 0.5426 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -0.2179 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.8380 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 0.2123 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -1.1492 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 -1.4918 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 1.0686 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 1.4250 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -0.4141 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.7569 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 0.5438 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3539 1.2676 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 1.9488 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 1.7521 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -3.8203 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6655 0.5543 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5365 1.9798 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 2.7996 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 2.6029 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8343 1.2984 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0116 3.1266 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0365 2.7676 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -3.1832 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -3.0876 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -0.6788 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -1.2421 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.6636 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -1.2905 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -1.9097 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 2.1391 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 0.0110 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -0.6552 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7968 1.3185 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 1.7040 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 1.3527 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -4.8867 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -0.0097 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8141 3.2074 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9647 2.8577 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4581 1.3340 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 3.7889 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2163 2.1093 -2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9780 3.2721 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 3.5327 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 34 1 0 0 0 0 2 8 2 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 31 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 57415502 > 0.8 > 1 5 19 38 35 36 47 42 51 15 11 49 45 41 31 3 14 21 32 26 48 29 22 9 17 27 25 12 18 30 52 10 6 13 40 46 23 50 4 44 28 39 24 2 16 37 34 33 43 7 8 20 > 43 1 -0.87 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 -0.15 24 0.47 25 -0.15 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.14 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 6 0.51 7 -0.14 8 0.41 9 0.31 > 5 > 9 1 1 donor 1 4 acceptor 3 1 2 8 cation 3 2 3 24 cation 6 17 22 23 27 28 30 rings 6 2 3 5 8 9 24 rings 6 4 20 21 25 26 29 rings 6 5 9 10 12 13 16 rings 6 7 11 14 15 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036C174E00000001 > 115.961 > 45.845 > 10 15 17821730550266021521 10006869 2 18343298150952372200 10280341 67 18270667779733673496 10411042 1 17763186839646953246 10533779 1 18339912788103807960 10554248 39 17845932906059994263 10835480 77 18409729560738485465 10930396 42 16805318912808121445 11297750 10 17680422252853449430 11421887 103 18267291200921345600 11476731 118 18190458265107330685 1200032 147 18408606980899567250 12013929 29 17983864385212962025 12124843 1 17632020874698619284 12522641 68 18272932764612070351 13008946 170 17774427288460938930 13248334 5 18267868285965351526 13668630 136 10592044648276671293 13878862 14 18268133293456083511 13944108 23 18412829093008384780 14359421 15 12319464268426727045 14394314 77 18342744022662200649 14747282 540 18260268560241067820 14931854 50 17560807640654215144 15131766 46 18341601646700939935 15183329 4 17346877815691531057 15198563 99 17340395326240687334 15276724 80 18269838614864450729 15347591 1 18411699889634063759 15350500 55 18334574650597346565 15400415 2 18413109472120056231 15439362 3 18412829093035148662 1577012 14 18272367590075786511 15803439 3 16487259906258327982 16994733 274 18335698372981845609 1768 4 18341060674955119465 17899979 129 18272939297552180438 19301676 85 9583220740082817237 19302320 297 17968381246943224212 19304671 126 18060148622011187062 19315958 150 18408887313256747237 2026 5 9367079843057237044 20511986 3 18131342029389209431 21033648 29 17967256394596678395 21033650 10 14764084324121154179 21095123 293 17895481431420013980 21298829 104 18412545439644335708 21307412 95 12751232628273466997 21585482 111 18407759235617168228 23516275 100 18260823761736032837 23522609 53 17130721462017864611 23569914 152 17701846327573563918 23576562 1 16557890377490866393 24771293 8 18260265291184288293 25025965 108 11170191025543438601 25269216 80 16343697769180027325 2748736 6 18339636858641058456 3411729 13 18334574651336162786 3504750 166 11458420246369441931 3534868 343 17344354341215502146 3862424 121 13038328376717704565 3918712 181 18201152261106421784 406291 66 8430320129768743449 4073 2 18334299794619472179 4169191 19 18412547600693471641 4330586 98 13470125272069287412 4366758 26 17697328313730999721 5080951 261 16588584340266581371 54583773 228 18271802454991502455 5470011 282 12535624998761362512 6712543 237 15719392832875817025 6898599 12 18131064978825368055 > 618.04 28.23 4.21 1.3 15.95 1.5 0.05 -35.78 0.2 -5.21 -0.87 1.56 -0.77 1.53 > 1383.499 > 320.5 > 2 5 10 $$$$