41272347 -OEChem-04252411343D 53 56 0 0 0 0 0 0 0999 V2000 -2.3092 2.3583 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 1.2298 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -0.0956 -0.6365 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2784 1.1833 -0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -0.4906 0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -0.9988 -1.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0993 -1.3861 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -0.4520 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 -1.0543 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 -0.4452 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -1.0503 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 0.0318 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5746 -1.3157 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 1.3379 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 2.1682 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 1.8613 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 3.4622 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 0.4976 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 2.8483 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 4.4494 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 4.1424 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.2894 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -1.7870 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -2.0541 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -2.8445 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -3.3487 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 -4.1428 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -4.3942 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 0.8292 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 -2.4149 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 0.2936 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -1.4389 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -2.0451 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -0.7154 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -0.7428 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 0.5779 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3433 -0.0651 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4516 -1.7765 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -0.8459 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 0.0346 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9784 -0.3082 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7120 -1.5849 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1684 -2.0100 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 0.2618 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 3.7838 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 2.6235 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 5.4573 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 4.9106 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.1980 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -2.6633 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -3.5525 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -4.9577 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 -5.4045 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 22 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 18 2 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 3 1 M END > 41272347 > 0.8 > 1 42 28 100 114 63 69 37 121 20 101 14 91 15 92 30 27 85 5 94 31 66 80 59 58 105 9 48 72 104 78 16 108 110 65 10 7 34 29 112 113 60 70 55 45 38 67 73 77 115 41 88 26 53 62 95 124 35 23 19 123 119 122 87 8 75 51 86 54 107 2 96 18 97 90 3 82 83 106 33 64 13 49 109 103 111 68 46 89 36 43 61 12 98 44 6 40 56 4 116 39 71 57 93 11 118 120 84 79 76 32 81 117 24 99 52 17 25 22 50 74 47 21 102 > 35 1 -0.57 12 0.56 14 0.57 15 0.12 16 0.09 17 -0.15 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.63 23 0.18 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.45 3 -0.96 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 8 0.5 9 0.5 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 6 15 16 17 19 20 21 rings 6 23 24 25 26 27 28 rings 6 3 7 8 9 10 11 rings 6 5 6 18 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0275C41B00000001 > 78.3364 > 55.853 > 10928967 22 18343015562967995439 11014199 57 17977666412011911938 11049842 53 14782042579033497923 114674 6 18335698398756897840 117089 54 18124324804669271719 12107183 9 18128548072492609537 12539745 222 13108479310773534460 12553582 1 18342168943066306086 12788726 201 17689716359547915824 13533116 47 18410578422744263595 13631057 29 18265901246814209974 13692114 37 17406537586554096192 13785724 45 18128266601346466695 13911852 28 18339643330914492319 13911987 19 18045245931840520900 13955234 65 18269831072463795561 14863182 85 18192145108674242828 15110567 62 18336265733851056367 15537594 2 18341334478582377007 17492 89 18121219779716286526 17859628 70 18411134774894682225 17909252 39 18339360739267572474 19319366 153 18335987570879824102 19427546 62 17762334017332622857 20511986 3 17488455472601707601 20775530 9 18263077708626234719 21133410 32 16518825734394345802 22033318 11 17914363233260995137 23845131 108 17476914023008430585 25222932 49 18342455941539842886 3117164 225 18341619153758219929 314194 84 18409732872142641191 3178227 256 18337669836402241976 3421961 26 18412260649037164697 345986 75 17989208118775609673 3737641 26 18408611335595133877 44280117 145 17620196439387450126 46194498 28 17386010623771097517 463206 1 18409450292985165742 5309563 4 18339924792721724227 57527585 21 15506079773179559014 613672 6 17979041952154833582 6422251 121 18334858295033643355 86090 222 17749396996432808979 9777508 108 17115219824569894048 > 544.56 13.29 6.03 1.3 29.69 0.97 0.15 -10.74 0.41 -9.76 -2.24 0.33 -0.25 0.22 > 1172.457 > 296.6 > 2 5 10 $$$$