5141861 -OEChem-04262406063D 47 50 0 1 0 0 0 0 0999 V2000 -5.4112 -1.2778 0.8472 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 -2.1676 0.8515 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -0.6041 2.2816 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.6685 1.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 1.8704 -0.8388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -3.1387 1.1995 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5443 4.2012 0.7032 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5068 1.3364 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0299 -0.0065 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 2.3732 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -0.9578 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -2.2102 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -0.3011 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -2.5199 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 1.4704 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 -1.5497 -2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 2.9762 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 2.6671 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -3.7871 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 0.4793 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 2.0180 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 0.0684 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 3.9135 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 3.6124 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -4.3528 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -4.7099 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 1.6072 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 0.6323 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -0.9742 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 1.2417 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 2.5312 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 0.4199 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -1.7583 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 2.7471 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 2.2145 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -2.9268 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -4.0621 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 0.0014 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 2.7802 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 4.4494 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.9245 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -5.0067 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -5.6921 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -1.4765 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 4.8938 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 2.0462 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 0.3254 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 44 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 25 2 0 0 0 0 6 36 1 0 0 0 0 7 23 2 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 26 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 27 1 0 0 0 0 21 39 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 6 1 7 1 M END > 5141861 > 0.8 > 1 47 86 54 57 27 55 105 24 83 49 65 37 79 68 113 101 61 98 108 90 100 111 80 97 88 59 94 76 53 82 87 91 74 8 110 85 72 30 112 23 104 70 102 35 16 84 20 58 99 45 109 32 60 107 34 67 50 78 93 106 73 63 17 103 51 62 71 81 96 38 12 52 26 22 19 69 75 39 92 9 77 64 66 21 89 15 43 46 56 18 28 3 42 44 7 11 31 48 41 29 4 95 14 33 2 40 25 6 36 5 10 13 > 45 1 -0.34 10 -0.14 11 0.08 12 0.36 13 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 0.21 24 0.21 25 0.21 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.46 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.46 46 0.15 47 0.15 5 -0.87 6 -0.18 7 -0.18 8 0.66 9 -0.14 > 5 > 11 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 6 15 20 21 22 27 28 rings 6 6 12 14 19 25 26 rings 6 7 10 17 18 23 24 rings 6 9 11 12 13 14 16 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004E756500000001 > 93.3618 > 55.857 > 10074138 170 17331095700210940280 10764073 3 17461123670512833912 10815517 723 17188137232390015847 11421498 54 17345492512033255513 11488393 25 18408891724219412448 11578080 2 17967814895037893365 11991303 11 17831870414497254892 12160290 23 17121395747213004332 12363563 72 17911228430313939271 12549972 3 18115032901080582761 12553582 1 17834121844484595343 12788726 201 17112120846735767211 13533116 47 18413108347655594109 13540713 4 18113613466181809917 13681431 1 18198334057705196740 14363568 33 18339662069440450011 14863182 85 17973742542769426629 14866123 147 17834944649192664904 14955137 171 18341316826583145432 20028762 73 17691976277187790303 20600515 1 17685754849381593304 20775438 99 18119500311593391247 21120745 212 17694799423874059628 21133410 32 16447618023752191354 21304303 282 10957450986922507312 21796203 349 18125470560067082931 22182313 1 18040714784366272821 22956985 138 18260822700957412818 23559900 14 18113615656145743325 238918 7 17834976525780994482 24893989 43 14356839777046902585 255183 313 17833536174223244032 3383291 50 18342742970848243840 4461854 278 17398979531009849427 469060 322 17686599643958247933 59755656 520 17912086358816960888 613672 6 17980189786707752503 621550 34 18337393867705440893 6442390 28 18051416467671586204 6669772 16 18270403931587257460 6679774 75 18189312707202980026 6691757 9 17766533014243744856 6786 2 18053108603524417602 81228 2 17191785979012044292 9709674 26 18262788572102822189 > 554.17 8.05 6.5 1.91 10.96 3.34 -0.09 -5.65 0.03 -10.33 -1.68 0.42 -0.14 2.44 > 1234.511 > 294.6 > 2 5 10 $$$$