60192331 -OEChem-05102415043D 69 73 0 1 0 0 0 0 0999 V2000 4.7370 3.2335 1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 0.8273 -1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 4.4226 -0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 -1.7156 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -5.4745 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 2.6969 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 1.2955 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 -0.7089 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 0.9388 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -0.0430 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.0177 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 0.5077 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 2.3484 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.3835 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 1.7861 0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8314 1.7902 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 1.3304 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -1.4711 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -1.8538 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 2.1118 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 0.8461 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 3.8753 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 0.3583 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -2.4848 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -0.6807 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -3.1866 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3046 0.6305 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -1.1256 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -3.8219 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -4.1661 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 4.4912 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -0.3809 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -2.0158 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 -5.7626 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 -0.0008 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 1.4444 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 0.5714 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.5416 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 3.1413 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 2.3636 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 1.9454 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 2.8573 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 1.7064 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 0.9378 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 2.3798 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 1.2932 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 2.3455 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 0.9401 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -2.2472 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 -1.3857 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 0.3103 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -0.9695 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -3.3991 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8254 0.5504 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 1.6485 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 -1.3552 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 -1.3674 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -4.5933 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 5.0382 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 3.7276 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 5.1923 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 3.4281 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5931 -0.2636 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0168 -0.2417 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 -3.0651 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.9147 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -6.8480 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -5.4838 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -5.3138 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 62 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 60192331 > 1 > 1 10 16 2 11 6 14 24 22 21 26 20 19 9 4 27 18 8 17 28 13 15 7 3 23 25 12 5 > 33 1 -0.68 10 -0.18 13 0.3 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 0.57 23 0.06 24 -0.15 25 0.26 26 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.06 32 0.28 33 0.28 34 0.28 4 -0.56 49 0.15 5 -0.36 53 0.15 58 0.15 6 -0.66 62 0.4 7 -0.66 8 0.05 9 0.18 > 7.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 8 10 14 18 19 rings 6 18 19 24 26 29 30 rings 6 4 23 27 28 32 33 rings 6 6 9 10 13 14 15 rings 6 7 9 11 12 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396764B00000001 > 100.2321 > 61.078 > 10411042 1 18051133584114849194 11136131 41 18336816598083791474 11513181 2 17983026840319135998 11578080 2 13696733535462514374 11719270 70 18339355391648043505 11763715 3 17833014662166548726 12293681 25 17969527955591823195 13140716 1 18341885325723652650 13540713 5 17322942817729646784 1361 2 18337392746112328233 13692114 37 17908411807962073579 13911987 19 18190488037830292796 14659021 117 17543628630643548386 14790565 3 17905893926313289357 15320467 1 18411139143415382227 15400415 2 18122628524900284805 15419008 42 18044348609908477373 16993438 75 17685779421053700283 17492 89 18340768118524746251 18393751 57 18198036211082878696 19315958 150 18409732881534097761 19319366 153 18200869707522446877 20028762 73 18272370905669603126 21033650 10 16228593009928169469 21049683 271 18338806594392311406 21133410 171 17175983897246937547 21133410 32 16230887793580453058 21197605 99 18119815957002795931 23559900 14 18409442554007668145 32027 91 18193831553679478551 3380486 145 17690860964565464112 338550 245 18267019651106205205 350125 39 18411419553191704448 4340502 62 18200027477083635617 4403749 210 17977935010392053865 46194498 28 18186801400811677653 484989 97 18265067975534577678 5309563 4 18265616476916906278 613672 6 17904459840870275831 653340 110 16971949070256970544 6669772 16 18271247222571780380 6695519 79 17909568481668393049 7399639 24 18336532880775176316 7970288 3 17835804097270629855 9777508 108 17478039918604098432 > 655.41 12.61 6.95 1.14 23.63 4.73 0.05 4.79 0.99 -12.56 -2.01 0.19 -0.9 1.03 > 1412.41 > 357.2 > 2 5 10 $$$$