54682933 -OEChem-04192417593D 54 57 0 1 0 0 0 0 0999 V2000 4.4076 -2.3742 2.1161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0873 -2.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 -2.8764 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 2.4604 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 0.4865 -3.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -0.0425 2.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 1.9803 -1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 3.2347 1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.8651 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -1.3755 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 2.8004 1.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.2967 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6403 0.0032 -1.3238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2554 -1.5726 0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9124 -1.5290 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7645 -1.2938 0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8998 -0.1812 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 0.1221 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.2582 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -0.0301 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -1.8768 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 1.2507 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 0.7619 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -0.7539 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 0.5324 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 -2.5423 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 -1.4322 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -3.1549 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 2.5243 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -0.9374 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 1.5841 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.1169 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 1.3756 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -2.1497 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -0.8609 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.2714 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -2.1393 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 0.7672 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -3.5197 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -2.4201 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -3.4630 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -2.6993 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 -2.2152 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -0.4716 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1013 -1.6377 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -3.9432 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -3.4903 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 3.2091 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.9830 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -0.0152 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 2.1902 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 2.1836 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 3.6497 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 3.4339 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 29 2 0 0 0 0 9 31 1 0 0 0 0 9 54 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 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 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 54682933 > 0.8 > 1 3 4 2 > 43 1 -0.18 10 -0.81 11 -0.8 13 0.48 14 0.28 15 0.28 16 0.33 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 0.05 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 0.62 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.4 39 0.4 4 -0.53 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 > 2.4 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 12 13 14 15 17 18 rings 6 12 13 16 19 20 22 rings 6 15 17 21 23 24 25 rings 6 24 25 30 31 32 33 rings > 33 > 4 > 1 > 0 > 0 > 0 > 1 > 132 > 0342653500000001 > 118.1812 > 81.35 > 10369192 42 15410331195344744528 1100329 8 15450825761993300366 11578080 2 18187080620698547277 11595378 159 17775564268881640658 11640471 11 17345455012800088894 12156800 1 14307557913295891167 12363563 72 16153428363254269934 12422481 6 17676495995551013897 12633257 1 18191304884253040776 12788726 201 18127987483927188249 12892183 10 18343579621117352362 13140716 1 17971177154587932990 13224815 77 18187366523722859158 133893 2 16734985386370196399 13583140 156 17416955154232374410 14223421 5 18336826399103195238 14341114 328 18129953389274034955 14747281 78 12964925951526992555 14787075 74 18196369453658821247 15840311 113 18265343820505099489 17349148 13 18334573593998604974 17809404 112 15936408995968418280 17974551 9 17759828960297091784 18981168 100 15912774877401855413 20715895 44 18188760657623211309 21756936 100 18059294374781297712 21864079 5 18273213080421396184 23419403 2 17043699874580141287 23559900 14 17628666088390725983 3459 110 18337953389842131792 392239 28 18270400623660345787 404807 14 17682658650307717115 460360 51 17968373434317954710 469060 322 18272093854440155465 57527293 21 17203620276566066919 57527585 21 15697442109682800609 6287921 2 18341906151366605774 7097593 13 18194973932790130550 > 624.08 9.39 3.43 2.34 3.35 0.61 -0.53 -1.27 5.19 -0.23 1.02 -0.87 0.71 -1.76 > 1376.123 > 333.2 > 2 5 10 $$$$