30684 -OEChem-03282410473D 25 25 0 0 0 0 0 0 0999 V2000 -2.8452 -1.5561 -1.1788 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -0.2033 1.0060 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -0.0938 0.6369 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -0.1781 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 1.5034 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -0.5767 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.8403 -0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -1.4536 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 2.1893 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.8478 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -0.3189 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -1.2727 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 3.6487 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -2.0055 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.0100 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 2.0987 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 1.7455 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 0.6108 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 -0.6827 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -2.2401 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -0.7056 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 -0.7030 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 4.2089 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 3.7534 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 4.0982 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 30684 > 0.6 > 1 76 80 97 109 54 113 108 40 87 60 35 102 51 71 96 94 26 17 110 81 16 112 30 116 90 101 103 98 25 64 86 41 38 9 107 105 19 32 92 4 93 36 82 66 106 10 78 117 100 79 47 59 37 22 88 3 89 33 48 20 111 31 6 44 55 34 21 52 75 18 5 42 84 45 29 2 72 43 68 63 11 46 65 69 56 49 7 83 8 95 14 104 58 74 77 99 115 70 85 15 73 67 50 91 62 39 13 12 53 27 28 114 61 23 57 24 > 11 1 -0.36 10 0.73 11 0.43 2 -0.36 3 1.56 4 -0.55 5 -0.55 6 -0.7 7 -0.77 8 0.28 9 0.28 > 5.6 > 3 1 6 acceptor 1 7 acceptor 4 1 2 10 11 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000077DC00000001 > 9.9646 > 15.232 > 12932764 1 17459167716805509119 14115302 16 17632017546061749167 14648413 74 18192429903485969587 14817 1 8348222946628706545 15502708 8 18123750855329881076 16945 1 18121224435106868209 17041 50 18335969931269401157 18186145 218 17167868577582483918 187816 3 17895202082256409082 20339313 130 18411141363358728863 20361792 2 18410848858790126487 20671657 1 18196096762000981237 20671657 53 18341617035389478191 20711985 344 18119800327046385232 207724 885 18341899597298882659 21041028 32 18263384558723579897 21130352 189 18409726266324411533 21339142 126 18268147552768728470 21524375 3 17035550294437366701 22620623 9 18056764221688191724 228727 97 17749675073894799458 232386 152 16845577555858239463 23402539 116 18261112924982874206 23552423 10 18126278886113076887 23598291 2 18200883966861342399 3250762 1 17538863763675666754 4175511 71 18410299116151245261 6992083 37 18201451246210285299 7364860 26 18125155189213142709 76951 1 17386549367151766160 81228 2 18191023404807568824 > 256.49 5.71 2.85 1.27 0.71 4.1 0.46 -4.33 -1.56 1.17 -1.06 -0.23 -0.24 -0.23 > 457.668 > 167.9 > 2 5 10 $$$$