54650368 -OEChem-04242401433D 47 50 0 1 0 0 0 0 0999 V2000 -6.8962 -2.6584 -1.0087 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 2.9061 -1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 2.0651 -0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.0043 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.6113 -1.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -1.6649 1.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.9492 1.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6618 1.9849 0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9108 -0.1071 0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5810 0.6906 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 2.3131 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 1.0579 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -0.9418 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.7503 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -0.6019 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -0.1949 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 1.5172 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -0.8350 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 0.2245 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -1.0741 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 -0.5336 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -0.0168 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -2.2483 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -1.2457 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 0.9796 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -2.4949 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 -1.4785 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 0.7467 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 -0.4822 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 1.1490 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 2.8758 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -0.6766 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 3.0659 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 1.4437 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 2.7764 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -1.4360 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 3.1137 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 2.3714 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 -1.8505 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -0.8531 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 0.1126 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -2.9482 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -2.0404 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 1.9401 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8373 -3.3967 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7242 1.5193 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4784 -0.6642 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 3 0 0 0 0 6 21 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 54650368 > 0.8 > 1 25 21 15 23 36 32 11 33 42 41 38 17 40 16 14 37 44 24 5 20 48 30 45 50 12 39 26 31 18 43 47 27 6 29 13 8 22 46 28 9 3 35 19 34 4 7 10 49 2 > 40 1 -0.19 10 -0.11 11 0.28 12 0.54 13 0.38 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 2 -0.68 20 -0.15 21 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.19 28 -0.15 29 -0.15 3 -0.57 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.56 6 -0.62 7 0.11 8 0.22 9 0.41 > 5.8 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 4 4 7 8 9 rings 6 10 14 15 17 18 19 rings 6 22 24 25 27 28 29 rings 6 6 16 20 21 23 26 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E60000000001 > 97.5362 > 45.674 > 10 15 13830125092253861034 10670039 82 15574989525144956735 10693767 8 18261387819837878074 11524674 6 16128654163648134751 11719270 70 17846498110459886511 11963148 33 18343014467419512615 11991303 11 15864080896522437083 12107698 1 18334857195179124045 12166972 35 18408606967540209913 12236239 1 18411982485955070865 13533116 47 18411702106026358712 13540713 4 16879936263276249136 13782708 43 18412543223820765923 13862211 1 18411981342950249994 14068700 675 18411702054054383832 14251757 52 10953460730197369838 14347332 77 18337107865284580545 146900 427 9727637189521240836 15183329 4 18261114058294727067 15419008 42 17628358169227001805 1577012 14 18341620334351882537 17349148 13 18341061735231681888 18222031 100 18334863792702467272 19958102 18 18040710377171079987 20028762 73 18272370850014493350 20105231 36 18261114119870461003 21130935 74 18060419101254908971 21267235 1 18409454648044353432 21304304 249 18342460305543542030 21521239 73 18334573564018126187 21641784 216 15574989533724524141 221357 26 17676203567664192604 22224240 67 12031779258278196193 22956985 138 17626959577847500750 23081809 10 18343310279375955777 23522609 53 18126597637106415833 23559900 14 18260548978322558641 23569943 247 18189896409689841515 29717793 49 18408324388904097128 3004659 81 18408606954944763376 3103668 31 17750789940058040309 34797466 226 13190345638423106672 3986486 107 11242536541541131866 4073 2 18115873081870525738 4340502 62 12031786946786757316 439807 62 18271525407867987687 5372103 7 14997720740235333622 5718773 13 18342735208719025591 5758199 1 10447923984106950521 59682541 35 17489576862718893970 59682541 52 16660355957404960954 59755656 215 17895194359435784379 59755656 520 17385443228959496251 6081469 158 18334850616095965333 6441014 3 16549206095221063790 86090 222 17416985945422801494 > 562.85 19.43 2.64 1.2 15.66 0.16 0.17 -12.2 0.99 -1.78 0.96 -1.02 0.09 -1.41 > 1241.698 > 300.5 > 2 5 10 $$$$