9595032 -OEChem-04242408303D 54 57 0 0 0 0 0 0 0999 V2000 7.3080 5.6705 0.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 -2.8484 0.1246 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9708 1.2497 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -3.2670 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8783 0.0808 1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3131 2.1719 0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -0.9179 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 -0.2455 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -0.9569 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -0.9123 -0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.1270 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.1055 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -2.1689 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -3.1804 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -1.0945 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -3.2013 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -1.1155 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -1.1878 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -3.2571 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 1.1702 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -2.1902 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 0.5380 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 1.9357 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 1.7964 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6304 1.0164 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 -0.5317 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 1.8470 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1516 -0.2925 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 2.0862 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4114 3.3274 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 3.1881 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 3.9535 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 0.2855 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8125 0.3009 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0575 0.9820 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -3.9928 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -0.2684 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -4.0265 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -0.3078 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 -4.2938 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 -0.5695 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2793 1.4593 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9206 1.2291 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -1.5615 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 2.6904 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8140 -1.1532 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1029 3.1080 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -0.0698 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 3.9112 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 3.6629 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 1.1789 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3239 -0.1313 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0999 -0.4745 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7004 0.4992 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 21 2 0 0 0 0 5 35 1 0 0 0 0 5 54 1 0 0 0 0 6 35 2 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 48 1 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 23 42 1 0 0 0 0 24 31 2 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 9595032 > 1 > 1 5 6 18 15 19 3 7 9 10 2 14 21 8 12 4 13 17 11 16 20 > 52 1 -0.18 10 -0.51 11 0.05 12 0.17 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.46 19 -0.11 2 -0.08 20 0.1 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.18 33 0.3 34 0.34 35 0.66 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.65 50 0.15 51 0.06 54 0.5 6 -0.57 7 -0.57 8 -0.58 9 -0.37 > 10 > 13 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 5 6 35 anion 3 7 8 18 cation 5 2 7 12 18 19 rings 6 11 13 14 15 16 17 rings 6 20 23 24 30 31 32 rings 6 22 25 26 27 28 29 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0092689800000001 > 102.3651 > 66.04 > 10673678 19 18341615936880475350 11409948 8 18187937201324785907 11421887 21 18201446900469208328 11578821 258 18265046947675942565 11966995 178 18411706474434918748 12089408 11 18131345281676647407 12144603 126 18131351895683234917 12522641 24 17822563899351782634 12539765 74 18059859432873124550 12925494 130 18265048214880146120 13383668 1 7997971263248928377 13740195 50 18260833696801593355 13944108 23 18340203094915037032 13947935 32 18334864969629111799 14216079 64 9295287248743415750 14428016 248 18060421279884087083 14617042 71 18412265038820912113 15145343 36 18413109481179255815 15198563 99 14189301426498355643 15347591 1 18337952402786767194 15530121 191 18188485775089601661 15773879 343 18411140268385642564 15840311 113 18408887317847042446 16087824 20 18409728505358685556 16728433 110 18409448065062300789 16758388 162 18188481360448686106 17686467 74 17967534554855246573 19053607 189 18124301956460563304 19301679 30 10665217134658787762 19302320 297 18333723642663972216 2026 5 9079119960093406713 20501277 180 17988920115317507160 20580484 21 18411698804246293928 20691028 202 18410006685287800062 21362267 2 18335969909990711701 21585482 111 18337110194296656220 23729417 116 17551787448971709487 3711267 37 18202289078107571273 4366758 26 18340772546040923400 45270241 37 18130509643553608894 474113 269 8790886285469881087 57676310 151 17060068055998341496 59521506 201 17415543580016038888 59584819 99 18409453574973669905 99344 41 18337950212336907500 > 682.6 42.31 5.66 0.81 97.56 4.49 -0.07 40.63 -8.93 -18.51 -0.48 0.29 0.16 0.14 > 1464.145 > 377.6 > 2 5 10 $$$$