5337165 -OEChem-05251312243D 39 41 0 0 0 0 0 0 0999 V2000 3.6129 0.2537 -2.8154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -2.8919 2.2962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.9522 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 -2.3660 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 2.9397 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 1.1073 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.1152 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 2.1946 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 2.4194 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 3.1318 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 -0.5871 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -0.8275 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 0.6944 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 2.4213 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 1.7950 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 1.4528 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 -2.0121 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -1.7716 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 -0.5833 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 0.9785 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -2.4842 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 -1.3560 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -1.6190 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 -0.0572 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 -3.6693 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 2.8237 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 4.1973 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -0.4628 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 3.4459 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 0.4339 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 -2.1539 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -0.8229 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 1.9834 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -3.4057 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -2.6021 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7707 0.1535 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -4.0289 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 -4.3484 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -3.7081 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 35 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 M END > 5337165 > 0.8 > 1 50 58 70 14 12 39 33 21 43 34 63 8 22 47 41 5 66 29 11 51 25 15 45 72 48 6 36 44 4 68 37 38 53 31 16 7 67 62 42 71 9 27 18 55 3 24 49 23 40 46 52 59 19 20 10 28 65 26 56 2 54 17 13 57 69 60 32 35 64 30 61 > 36 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.09 14 -0.11 15 0.47 16 -0.14 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.09 7 0.05 8 0.09 9 -0.15 > 5 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 3 6 8 9 10 rings 6 13 19 20 22 23 24 rings 6 7 11 12 17 18 21 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051704D00000001 > 73.6651 > 30.448 > 10074138 170 16700634302931393977 10622 236 17099172001992188074 10928967 22 18336281058305048426 10981352 41 17632300133429845391 11197282 1 18341616992593221215 11443803 9 16342860903720163553 117089 54 18057620780154870334 11720765 8 12468901063454095472 11796584 16 18194966240894210516 11963148 33 17979346783469869503 1200032 147 11671776131169012018 12107183 9 18270691848867641465 12422481 6 17060345115193977733 12559416 39 18199445719669749887 131258 38 18334003987553224254 13533116 47 18341332309581466729 1361 4 18194682794754656675 13955234 65 17842554321233747289 13965767 371 10807642326286176162 14211702 104 18340768230104309699 14251740 57 18201720665298172600 14251751 18 18341327825202872282 14347332 77 18410008836834163873 14848178 5 18273213066966743008 14848178 96 7997974565567270468 14866123 147 18271250409723065281 14910302 57 18113889468837624165 15003188 105 18335701672060222722 15183329 4 18411703175594034323 15250474 111 18189897517690578690 15510800 12 17988366970420448847 17138139 8 18115030706378538658 17492 89 18341896307169421417 17857418 61 18335700503285675864 19438510 23 11815021554002720110 1979834 28 16988850466408295838 19958102 18 18041266756267513927 20028762 73 18201717340630340006 20403669 9 18343587317456049877 20567600 70 18411132524864484864 20691028 202 8213882370454865143 20843269 155 18336820884555591650 21223535 225 15068897504081476836 21279426 13 18408315584790891533 21315763 87 17060326405841915854 22393880 68 18187354416400111593 23559900 14 18411692210627722785 25222932 49 18341332275522110308 2748736 6 9222960223218229211 2838139 119 8862126916946467769 3004659 81 18187932738072945534 316301 35 18410851062366740976 38570 142 13397476106774451250 439807 62 18260269655409455459 44062 13 18337391535343234693 463206 1 18116438042264280634 50009960 94 18192404515882081570 5104073 3 18059858372332395105 59025328 239 16951132743068911046 6677587 24 15936979681570208606 7970288 3 18194398892841751538 960060 61 17821455655337509556 96874 4 17896588489300002458 > 500.62 17.12 4.19 1.53 14.73 0.73 -0.67 16.86 -1.05 0.54 1.25 -3.33 0.75 -1.43 > 1076.045 > 278.9 > 2 5 10 $$$$