68281298 -OEChem-05102420503D 71 74 0 1 0 0 0 0 0999 V2000 5.7154 -4.3497 -2.3902 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 0.5905 0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 1.0427 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -2.1252 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 2.8131 -1.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.9217 -0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.4445 1.5150 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2512 2.2422 -0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 2.8286 2.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -1.8297 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9980 -0.5738 0.6067 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9402 -1.6874 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 -0.6357 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 -1.6835 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0649 -3.0931 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 0.4387 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 1.2896 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 1.2341 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 -1.1136 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4412 -1.6842 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.6949 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 2.1116 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -1.8991 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.9976 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -1.6089 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 2.8593 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 2.8014 -2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -2.0248 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -2.0399 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 2.5738 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 -2.8715 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -2.8866 -2.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -3.3024 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 2.6639 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 2.4241 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 2.9861 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 2.5182 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 3.0551 2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -1.9643 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -0.4873 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -1.2243 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -2.6698 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 0.3624 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -1.0640 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -2.7239 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -3.3765 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -3.9488 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -2.9695 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -0.7964 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -0.2583 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 -0.7171 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1737 -2.4002 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 -1.9890 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -0.0047 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -0.0757 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -2.4279 3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -1.0697 3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -2.6260 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 1.9754 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 3.5407 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 3.3985 -3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 1.8990 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 -1.7311 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -1.6867 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -1.7239 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -3.1852 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -3.2150 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 2.1629 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 3.2091 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 2.3378 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 3.3084 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 63 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 37 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 2 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 68281298 > 1 > 1 28 29 11 15 35 39 66 32 26 57 24 6 59 4 41 45 3 25 2 52 31 43 36 62 71 42 34 53 18 60 64 8 69 67 21 7 56 16 22 58 10 50 20 5 23 49 38 46 9 40 55 37 47 68 48 17 61 70 13 54 51 19 30 65 12 44 14 63 27 33 > 48 1 -0.18 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.36 21 0.41 22 0.12 23 0.27 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 -0.15 32 -0.15 33 0.18 34 0.09 35 -0.15 36 -0.15 37 0.16 38 0.16 4 -0.68 5 -0.57 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 8 -0.55 9 -0.62 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 22 24 26 27 rings 6 25 28 29 31 32 33 rings 6 9 34 35 36 37 38 rings > 38 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3D200000001 > 135.4093 > 55.823 > 10032420 55 17604708842270511247 11488393 25 18343013390035510658 11513181 2 18270952561392006151 11607047 141 18059310807304826675 12156800 1 16299486302877994110 12422481 6 18263912414177225633 13140716 1 18117257208819071209 13540713 4 18335688426049084533 14725015 67 18261668177885604119 15219462 58 17632013164509111121 15840311 113 18342469132323249849 17909252 39 18342743992596597748 1979834 28 18266180723744924137 20028762 73 17832700554107417679 20775438 99 18053063398535101615 22182313 1 18260534646101113597 2260408 40 18265353857384903809 23559900 14 18201147763531467338 238918 7 18265879441101737336 4093350 32 18272370897764899091 46194498 28 18413384333020736766 508706 21 17822554037410193909 59755656 215 18338515356475155072 6823239 73 18262508196215921368 > 740.49 13.08 5.61 2.61 7.38 0.45 -0.25 -9.32 0.01 -7.96 1.37 -0.6 0.32 6.7 > 1574.569 > 410.7 > 2 5 10 $$$$