59130222 -OEChem-05032423343D 53 56 0 1 0 0 0 0 0999 V2000 5.6086 2.5798 1.4100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -1.2845 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 0.9642 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -2.6763 -0.1379 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8548 -3.6366 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.4745 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 2.8452 -0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 3.7406 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.2711 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -2.0163 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -3.5555 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -0.8167 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 0.3719 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -3.5545 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -3.6472 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -2.1357 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -0.9137 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 1.3605 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 1.5882 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 1.4046 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -0.0612 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 2.5001 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 0.0846 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 0.1350 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 1.0670 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 1.2896 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 2.3308 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 3.8477 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8148 0.9848 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -4.1796 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -2.5530 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -1.6375 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -2.7300 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -4.4986 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -2.7587 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 -2.8900 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -3.8874 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -4.2500 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -4.0517 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 -3.1767 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -4.4840 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -2.1769 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 -1.7457 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -1.8174 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -0.3490 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 2.3111 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -0.8075 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 0.0319 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 3.2091 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 4.8517 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 0.8737 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 1.9384 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 0.1562 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 19 2 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 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 24 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 26 2 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 27 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 59130222 > 0.8 > 1 3 5 6 2 4 7 > 36 1 -0.18 10 0.41 11 0.27 12 -0.14 13 0.1 14 0.27 15 0.27 16 0.28 17 -0.15 19 0.41 2 -0.36 20 -0.15 21 0.08 22 0.31 23 -0.15 24 -0.15 25 0.08 26 0.18 27 -0.15 28 0.47 29 0.28 3 -0.36 36 0.36 4 -0.81 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 6 -0.6 7 -0.62 8 -0.62 9 0.27 > 2.8 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 3 6 7 19 cation 3 7 8 28 cation 6 12 13 17 20 24 26 rings 6 18 21 22 23 25 27 rings 6 7 8 18 19 22 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0386416E00000001 > 111.8505 > 55.981 > 10074138 170 17834921495129623800 10616163 171 18409169896034248718 10675989 125 17686600373992457509 1100329 8 18337675329327582397 11014199 57 17618786198821154654 11112241 14 17202185490588710272 11135609 187 18338781361501931445 11513181 2 18202281364262561726 12038231 1 18410014381146722407 12553582 1 18336257968840238093 13122387 1 17617100205092543455 13140716 1 18267306615373347609 13402501 40 18411984641395501190 138480 1 16969420712929561878 14617045 38 18338528438639239431 14725015 67 17902228914924768579 15320467 1 18193838145826790266 17093844 170 18410856542802870242 1813 80 17458919140724645357 19591789 44 18338234998105227140 19930381 70 16319214564847107575 20764821 26 18336831995139867142 21033648 29 17916858161855293680 21197605 99 18343022241673749847 21796203 349 17612065910552556536 21857420 4 13486505941616718249 22122407 14 16271932652738813721 23559900 14 17907286659917412388 3052486 1 18334863865722368246 338550 245 18262245533027012918 3882209 13 16758284261418443550 392239 28 18411418397618908410 463206 1 18409733984306679045 5047190 48 18195245748765486604 59755656 215 18336548201223532662 6004065 56 18269825584006975765 6433294 58 18122624955433743558 653340 110 18340481287492014298 9709674 26 18268432326290527870 > 562.03 10.97 5.64 0.94 2.78 2.59 -0.16 -3.61 -3.7 -1.18 0.07 0.27 0.02 1.44 > 1196.68 > 312.5 > 2 5 10 $$$$