70122963 -OEChem-05132416493D 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 > 70122963 > 1.4 > 3 46 8 93 10 53 87 69 17 40 86 88 75 15 65 99 77 91 2 45 55 43 32 95 21 97 41 14 100 51 50 61 83 24 90 27 58 70 48 20 57 82 44 84 1 6 64 89 4 5 9 101 25 67 60 63 79 42 29 73 30 11 23 78 31 56 66 76 33 37 80 13 54 52 85 7 74 38 16 96 62 94 81 28 72 39 34 35 92 49 19 36 68 98 22 18 59 71 26 47 12 > 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 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 042DFDD300000003 > 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 $$$$