21872159 -OEChem-10101916003D 47 51 0 0 0 0 0 0 0999 V2000 -3.6316 -2.7626 -1.9002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 2.8628 1.2254 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -4.3530 0.6744 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 4.9684 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -0.0085 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -0.2393 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 0.0270 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -0.3196 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -0.1530 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -1.1456 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 1.2935 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.3660 -2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 0.2075 2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -0.5276 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.1523 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -1.4089 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 1.4701 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -1.9448 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 2.3329 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -0.5752 -3.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 0.2078 3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.6559 -3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 0.0302 2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -2.4711 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 2.6860 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -3.0070 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.5489 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -3.2702 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 3.7254 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -0.2752 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 0.3718 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 -0.5908 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -0.2890 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -0.7742 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 0.6937 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.8733 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 2.2634 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.6690 -4.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 0.3534 4.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.8175 -3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 0.0354 3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -3.6312 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 4.3532 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -4.9218 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 -4.5586 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 5.7106 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 5.1138 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 29 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 18 26 2 0 0 0 0 18 36 1 0 0 0 0 19 27 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 M END > 21872159 > 0.6 > 1 5 12 8 9 3 2 6 4 7 10 11 > 45 1 -0.18 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.18 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.4 47 0.4 5 0.57 6 -0.14 7 -0.14 > 2.2 > 9 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 5 6 7 8 9 rings 6 10 16 18 24 26 28 rings 6 11 17 19 25 27 29 rings 6 6 8 12 14 20 22 rings 6 7 9 13 15 21 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 014DBE1F00000001 > 135.0455 > 45.828 > 10165383 225 17767991751928767657 11578080 2 17416713373248175856 11582403 64 16835942385298458488 12160290 23 18341336600264137153 12655364 131 14691710015374591842 12788726 201 18115042873493133179 13009979 54 17822279206795460546 13134695 92 17549511434526618239 13149001 5 17630612206586207038 133893 2 15742688468858820296 13681431 1 17908708680401659015 13911987 19 16604683556416937068 14022347 108 18336836397908840619 14863182 85 17757267081446938733 15219462 58 17978467032966023858 15238133 3 18187634835152698535 15420108 30 16476536605707502713 17980427 23 16834002107841949387 1813 80 17696232378886989566 18681886 176 17754197305148783972 20600515 1 18123453128276082755 20602899 9 17405751027744866638 21285901 2 17917137399249072743 21860390 5 17474638003978839471 229495 10 13796453377439646717 22956985 138 17251186008672061819 23419403 2 17418106394561710070 266924 78 15647350649049002098 298252 57 17683281021228084780 3052486 1 18335702719884374401 35225 105 18267859502117759105 376196 1 16982886625425156656 394222 165 16881356617946667660 427121 178 18055345847493678601 44802255 64 17254619937561195030 497634 4 17535706864725002896 57527585 21 16599914854201528620 6669772 16 17626364746092721318 81228 2 18412535527133739955 9841814 1 17831298668129155219 > 590.58 5.9 5.07 3.27 0.94 1.96 -0.19 -0.94 0.31 -9.44 -0.27 4.04 -0.81 0.52 > 1327.204 > 315.8 > 2 5 10 $$$$