46920354 -OEChem-05062417253D 48 50 0 0 0 0 0 0 0999 V2000 -7.8389 1.1955 0.3196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 0.9710 -1.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 2.4445 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1095 1.3843 0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -2.5281 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -0.2145 0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -2.6297 -0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -2.4088 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -0.4456 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -1.0921 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -1.5051 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 0.1247 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -0.4771 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 0.5646 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -1.4740 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 -0.5605 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 1.4483 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -0.8796 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -0.8409 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 1.1794 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 0.7631 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 1.7675 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 0.7840 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -0.2263 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 -1.6649 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 0.2949 -3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 3.0937 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 0.9316 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 0.5696 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 0.5837 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 -1.9214 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -1.6238 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -3.5774 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 1.9676 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 2.8020 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -0.5812 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2769 -2.6389 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3820 -1.4922 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4003 -1.7421 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 0.7000 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -0.7789 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.4669 -3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 2.3749 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 3.6116 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 3.8324 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8881 1.5168 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2428 -0.1194 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 1.1242 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 46920354 > 0.8 > 1 49 55 11 69 26 79 89 20 96 14 97 63 67 27 6 88 106 66 28 47 37 64 101 3 33 24 99 87 17 22 21 61 72 57 52 16 19 53 2 104 60 54 74 10 44 78 100 34 25 5 45 46 42 90 86 41 30 40 8 71 51 18 12 4 81 48 43 31 75 56 59 35 58 84 15 98 23 36 80 94 105 85 38 50 7 92 32 29 62 77 9 65 83 103 68 39 76 93 13 82 73 91 70 95 102 > 36 1 -0.18 10 0.23 11 -0.24 12 0.12 13 -0.15 14 0.08 15 0.71 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.18 22 -0.15 23 0.08 24 -0.15 25 0.14 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.37 31 0.15 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 -0.55 7 0.3 8 -0.71 9 0.05 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 7 8 10 11 13 rings 6 12 16 17 18 21 22 rings 6 9 14 19 20 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CBF2A200000001 > 105.9896 > 50.749 > 10 15 18334575737181712442 10162869 55 17822006554092908535 10670039 82 18263945279419734876 10939801 23 18261393412412967220 11724838 91 18187644738450484171 12236239 1 18187080659015414875 12596602 18 17530684316377295979 12633257 1 16370727075877912970 12760667 363 7925911478582591067 12838862 33 18339065039412008941 13402501 40 18201716275499289808 13914758 101 16153698800813928517 14251764 18 18113334237045447722 14294032 229 18202273736700680647 14394314 77 18411703171315989297 15131766 46 15794010218442180902 15348495 7 14996578329687856401 15419008 145 18115573873992474648 15537594 2 12175626161258772717 1577012 14 18408881828324962771 15840311 113 18114463453231974276 15961568 22 18408888412525801453 18608769 82 18271804666192732627 19611394 137 18042979863886866507 21315764 268 18408879655430590260 22149856 69 18268454381670585195 23559900 14 17839181801902972343 25019877 29 18060142063316922071 25269216 80 16343122737072314893 3472631 163 18201721807938925380 34797466 226 17489594450419780813 350125 39 18411978074649196073 4073 2 18335707131038165523 4098825 35 15769230344345163771 44249763 50 17345737707437105362 465052 167 10737289034868314450 5104073 3 18263651671577462731 513532 50 18200606808833472414 59682541 35 18408608085059246035 6371009 1 18334576854037181285 653340 110 18192713337042400012 9981440 41 18333739013524120523 999808 66 11887665234956207749 > 539.68 21.04 2.56 1.32 0.26 0.09 0.95 8.2 -6.43 2.19 0.16 -2.56 0.35 -0.44 > 1158.28 > 301 > 2 5 10 $$$$