70122971 -OEChem-05072417083D 47 48 0 1 0 0 0 0 0999 V2000 0.6118 -2.8716 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 -1.3767 -1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -3.1160 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -0.4227 -2.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 -0.0615 -0.6577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.1267 -0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7151 -0.2624 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -2.6051 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 1.2192 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -2.8864 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -3.3653 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -2.0839 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -1.0101 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -1.2682 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 1.9879 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 1.8208 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 0.0120 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 3.3585 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 3.1911 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 3.9600 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 1.1758 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 2.3389 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 1.0890 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 2.3032 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.7363 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -0.5587 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -0.4565 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -2.9377 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -3.2425 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -4.0306 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -3.8928 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -2.3447 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 -1.4531 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -3.0916 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 -1.8832 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -1.0299 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 1.5335 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 1.2319 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -0.1123 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -0.2802 -3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 3.9572 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 3.6591 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 5.0270 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 1.1926 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 3.2713 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 1.0079 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 3.1975 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 70122971 > 1.4 > 3 16 111 48 4 58 14 32 49 83 36 99 93 31 96 59 30 85 108 8 52 64 112 44 105 97 46 73 5 110 114 29 88 109 19 95 71 33 101 11 80 20 68 37 74 54 57 62 56 66 103 106 98 65 45 51 81 79 86 113 12 89 39 22 69 38 115 82 55 23 91 102 15 13 63 18 25 84 6 2 43 7 28 40 9 92 34 107 75 87 61 100 35 17 1 27 77 41 78 60 67 42 10 21 70 104 72 76 90 94 24 50 26 53 47 > 35 1 -0.57 10 0.57 11 0.3 13 0.57 14 0.14 15 -0.15 16 -0.15 17 0.17 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 3 -0.73 34 0.37 37 0.15 38 0.15 39 0.37 4 -0.8 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 0.06 7 0.14 8 0.06 9 -0.14 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 17 21 22 23 24 rings 6 9 15 16 18 19 20 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 042DFDDB00000003 > 50.4889 > 35.522 > 10616163 171 18049999188767580153 11059048 146 18339371880249480481 11211813 163 17900837247296410124 11221954 11 18124029289380166090 12633257 1 18262777645183969984 13122387 1 17907570337985492697 138480 1 18050277068877366971 14251757 17 18342466975131484226 14251764 38 18267294516128318678 14931854 50 18267590100183198317 15210252 30 18189910720752407996 15238133 3 18263640658906755570 15322687 12 18337390444368430217 19930381 70 18265605503755837737 20398071 114 18337669836111928869 20465049 17 18339090280749704083 21344244 78 17178532492090343403 21859007 373 17694499648200937232 21860390 5 18201430346720179326 21864079 5 18410003360482297387 23536364 44 17983330211471391220 23559900 14 18272926099143871413 238 59 17984967443654659239 46194498 28 17987533665271773262 5048184 11 18337947999859018409 5081480 168 17629236829209048380 53794403 172 18337392742260778085 54672768 99 18338796835504168512 9709674 26 18342173427360290101 > 467.23 9.47 5.38 1.4 10.39 0.47 0.38 5.52 2.97 -1.98 -1.62 -1.3 -0.69 1.24 > 965.979 > 264.8 > 2 5 10 $$$$