53384790 -OEChem-05072407183D 59 62 0 0 0 0 0 0 0999 V2000 -7.0576 1.8056 2.4163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 -1.8722 -1.0136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -1.4540 -1.3301 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 2.2234 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 0.8859 -2.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 0.4694 2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5928 1.2701 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 1.1727 -1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -0.7947 0.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 0.5326 0.8138 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.0318 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 1.1615 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -0.3435 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 2.1231 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 0.6573 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 2.1473 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -2.6683 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -2.1269 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 1.4996 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.8182 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 1.5225 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 2.1934 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 2.8413 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -4.0037 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -2.9535 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9334 0.8428 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -4.8001 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -4.2839 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 1.6625 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 1.1001 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1017 -0.0867 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4813 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1968 0.4219 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 -1.2052 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4455 -0.1879 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 -1.8149 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5991 -1.3063 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 2.2128 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3212 0.6317 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 3.1098 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 -0.4098 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 1.2159 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.9844 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 3.3284 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 3.3744 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -4.4135 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -2.5602 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -5.8365 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -4.9182 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.4494 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.8500 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 0.9055 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -0.8397 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 -0.5851 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -1.0880 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4493 0.5876 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3093 0.1957 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6411 -2.6871 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5714 -1.7810 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 26 2 0 0 0 0 8 30 2 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 26 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > 53384790 > 1.2 > 1 10 46 5 14 56 77 34 71 29 60 42 58 40 52 45 39 54 13 61 65 67 16 25 59 47 78 51 31 75 44 50 41 15 22 36 57 64 11 26 33 21 66 19 3 28 49 69 72 9 20 30 35 70 2 76 12 23 37 24 74 53 55 62 68 32 73 7 8 27 6 18 43 4 38 17 63 48 > 50 1 -0.18 10 -0.55 11 -0.09 12 0.14 13 0.33 14 -0.18 15 0.06 16 0.03 17 0.04 18 0.23 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 0.34 3 -0.08 30 0.57 31 0.12 32 0.28 33 0.18 34 0.18 35 -0.15 36 -0.15 37 -0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.37 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.57 > 11 > 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 26 anion 5 3 9 13 17 18 rings 6 16 19 20 21 22 23 rings 6 17 18 24 25 27 28 rings 6 31 33 34 35 36 37 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 032E965600000001 > 126.7952 > 61.044 > 10 15 16128662955251490681 10190108 129 18411699890091915044 10625338 86 14908188534228342649 11135926 11 18410846659787723469 11607047 403 18187359888516144810 11621639 179 10592038047329260530 117089 54 17695920924965258974 12047536 79 17844253917645237705 12202916 173 17967250918602443490 12677640 9 18051692445602517375 1361 2 18408891732841606355 13692114 37 18340205302068699970 14394314 77 18341902862149605473 15001296 14 18334577997057598827 15347590 135 18201434775206417368 15510800 12 17749683921184460563 15975801 100 13901364611086784314 21197605 99 18409448064566837978 22149856 69 18340779130431094536 22956985 138 17682107791615590730 23576562 1 9006474135856059888 25222932 49 18342177760744772615 25269216 80 15936706895712464829 3178227 256 18411134766985755840 4461854 278 18409169947927641674 4874694 18 18263067856699453197 50009960 94 17606099711336771275 6376802 90 17535452743641607220 86090 222 18113629962212340226 99344 41 18411984672204129523 > 729.72 24.18 4.66 1.87 22.85 5.55 -0.19 -0.77 14.06 -4.41 0.11 0.06 -0.34 -0.4 > 1546.718 > 409.4 > 2 5 10 $$$$