5274585 -OEChem-04262415513D 52 55 0 1 0 0 0 0 0999 V2000 1.3580 -2.0874 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.1476 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -0.6218 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 1.2096 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.8327 -1.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -4.8236 -1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 1.5311 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -4.6355 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 -2.1018 1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -2.9352 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 0.1785 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 3.7651 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 5.6300 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.8379 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8398 -0.2122 0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6896 -2.3460 -0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4335 -0.6642 0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2352 -2.6618 -0.5701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9657 -4.1268 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.0829 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 1.2557 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -1.0131 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -0.7192 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 0.5436 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.4005 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -1.6866 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.8478 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 2.5484 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 3.3367 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 -1.3803 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5265 -0.1156 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 3.6318 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 4.4199 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 4.5676 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.3533 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -0.4626 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -2.8543 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.2815 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.3427 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 0.3365 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 1.4964 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -2.3930 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -5.7889 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 1.8344 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 1.8281 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 3.2350 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 -2.1275 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 5.1415 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.0360 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 1.0944 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 4.5674 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 6.1699 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 32 1 0 0 0 0 12 51 1 0 0 0 0 13 34 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 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 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 0 0 0 0 29 33 2 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0 M END > 5274585 > 0.8 > 1 23 61 81 101 41 89 50 6 100 27 87 20 91 98 60 93 99 102 22 69 74 65 95 78 79 94 82 86 57 7 68 77 31 70 48 90 8 97 66 4 84 73 51 10 38 3 64 54 45 76 16 88 92 14 75 80 96 25 83 67 33 40 5 2 62 56 17 42 26 85 63 9 49 44 15 35 24 21 59 32 13 36 71 43 53 34 72 19 30 58 47 28 39 37 18 12 29 46 52 55 11 > 47 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 0.28 15 0.28 16 0.28 17 0.56 18 0.34 19 0.66 2 -0.36 20 0.09 21 0.05 22 0.47 23 0.09 24 0.08 25 0.03 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.5 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.65 7 -0.16 8 -0.57 9 -0.57 > 5.2 > 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 8 19 anion 6 1 14 15 16 17 18 rings 6 23 24 26 27 30 31 rings 6 25 28 29 32 33 34 rings 6 7 20 21 22 23 24 rings > 34 > 5 > 0 > 0 > 0 > 0 > 1 > 162 > 00507BD900000001 > 102.5054 > 106.754 > 10556698 54 17248598973970948365 10675989 125 17756977914305081275 1100329 8 17979920733319384224 11513181 2 17978512262623338375 12160290 23 17320986330485431480 12788726 201 17901386697206575450 131258 43 18129402465951989412 1361 2 18340480153362009742 13692114 37 17478588561915428721 138480 1 18411138030400940136 13911987 19 18336563689255351902 140371 6 18411422795496582265 14068700 686 18128247892838073338 14659021 117 17832987144438215954 15081414 286 18411143498342785555 15420108 30 17689978456044345192 15439362 3 18193268817905047593 15664445 248 18409159996213447858 15775530 1 17826249650699246427 15927050 60 17691687105793130924 18393751 57 18056166238467103202 18681886 176 18339072804796815458 19311894 1 16898770489643906010 20642791 13 18269552745656025304 21120745 212 18055087466772720780 21857420 4 18265045847372394140 23559900 14 18410003369182521195 24771750 20 18117848908988121261 25019877 29 17703505593482502782 3298306 158 18050010196520891884 38695281 34 18051408771069086368 4017518 198 17981048832566624044 4280585 95 18263074444741123306 46194498 28 18187076300203579173 463206 1 18342173414132945247 5265222 85 17180537391356586460 5309563 4 18341894056559053230 57527585 103 17462040637124104130 6004065 56 18340195384087523147 613672 6 18338793420873546251 6443956 14 18411417323539669128 6669772 16 17838907280103754844 7399639 24 18056177113171393162 > 623.4 9.76 7.26 1.24 12.34 3.56 0.19 -6.01 3.22 -9.2 1.1 -0.15 0.37 0.97 > 1381.05 > 328.7 > 2 5 10 $$$$