46920352 -OEChem-05052407113D 49 51 0 0 0 0 0 0 0999 V2000 5.8883 -2.9195 0.9669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2073 1.7419 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 2.3484 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0472 -0.5505 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -0.4975 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -1.8120 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 1.1214 -0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.2715 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 1.3482 -0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 0.0005 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 0.1757 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -0.1453 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -0.7920 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 0.7859 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 0.0805 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -0.9701 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -0.6342 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 0.6005 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 1.1233 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -0.3701 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 -1.1556 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -1.1658 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 0.9197 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -0.3265 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 -1.3693 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 1.3386 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 3.3532 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5676 -1.5599 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 -0.9409 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.8161 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 -1.5899 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 1.8864 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 1.2100 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7557 1.2124 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 -1.9261 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.0145 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 1.6871 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 2.1966 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 0.5266 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 1.0247 3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 4.2597 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 3.0832 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 3.6028 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6549 -1.5661 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2068 -2.5552 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3714 -1.3289 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 -1.8834 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 -0.1779 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2855 -1.1011 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 46920352 > 1 > 3 11 31 9 43 8 48 20 2 36 41 5 17 24 7 13 14 38 1 6 37 16 18 33 45 12 32 19 15 28 23 44 34 39 27 47 25 30 4 10 46 22 35 40 26 21 42 29 > 37 1 -0.18 10 0.05 11 0.23 12 -0.24 13 -0.15 14 0.08 15 0.12 16 -0.15 17 0.71 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.18 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.27 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.57 7 0.3 8 -0.55 9 -0.71 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 7 9 11 12 13 rings 6 10 14 16 18 20 21 rings 6 15 19 22 23 24 25 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CBF2A000000003 > 117.9969 > 55.829 > 10 15 16200424793218855490 10162869 55 18335132129020863262 10299344 5 18343019986520097783 10411042 1 18045494220085021946 11315181 36 18343864412309761169 11524674 6 16200426992363814663 11724838 91 18413387640308675726 12166972 35 18342455933530461968 12236239 1 18413108360286983133 13533116 47 18260547823218844828 14068700 675 17703505593298061505 14170010 4 18260828207717090844 14251764 18 18411418393366217018 14251764 46 16588023502861451807 14856354 85 17632296809251518199 15183329 4 18408604751827214986 15419008 47 16588016918344265909 1577012 14 18271530805612789089 17844677 252 18261112933034881756 20157964 124 18334292102522065340 20554085 129 15141226768440632361 21033648 29 16805311215213818964 21267235 1 18408324372051178220 21315759 40 18344146985901365745 21315763 28 18409446986192020781 21792961 116 15482675632641468603 221357 26 18187080634047353932 23081809 10 18343865532737205469 23522609 53 18199774546940031561 23559900 14 16371015108889895864 23569917 315 18341620325419836495 249057 25 18272098183709524433 255183 451 18196376914998924054 3004659 81 18344146986650406310 335352 9 18334581253059112238 34797466 226 15769779099542850984 397830 11 16154569729196433704 4073 2 17895480340339623218 4325135 7 18342737420679664575 5283156 175 18272368676944988623 58083652 198 18334579061993386201 5969126 39 18113328692586073861 9962374 69 18260256469891706666 9996256 80 18341892961389592546 > 554.39 25.3 2.33 1.24 6 0.78 -0.7 -7.8 3.36 -3.69 0.05 1.47 0.36 -3.45 > 1188.634 > 309.9 > 2 5 10 $$$$