10113249 -OEChem-04252413053D 58 61 0 1 0 0 0 0 0999 V2000 -1.9792 1.1031 -1.3645 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 -1.1002 -1.3656 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -0.2894 -1.5167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7166 0.2910 -1.5126 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0597 -1.1629 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 1.1595 -2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.8510 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 0.2198 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.8527 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -0.2156 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 1.2198 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 0.8653 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.2240 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -0.8591 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 3.0576 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 -1.1045 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -3.0604 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 1.1074 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 1.7940 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8735 0.1881 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -1.8017 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -0.1810 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 3.6318 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 -1.7816 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -3.6381 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 1.7856 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 3.0000 2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -1.1355 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -3.0088 2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7877 1.1414 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -0.8870 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 0.8871 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -1.5721 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -0.5966 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -2.0210 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 1.5701 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 2.0171 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 0.5912 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2011 0.2711 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 1.8969 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -0.2746 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -1.8897 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 3.5677 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.6844 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -3.5687 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 1.6855 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 1.2991 3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8356 0.6914 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -1.3087 3.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -0.6826 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 4.5701 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -2.8112 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -4.5773 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 2.8141 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 3.4459 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 -1.6623 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -3.4574 3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 1.6690 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 23 2 0 0 0 0 15 43 1 0 0 0 0 16 24 2 0 0 0 0 16 44 1 0 0 0 0 17 25 2 0 0 0 0 17 45 1 0 0 0 0 18 26 2 0 0 0 0 18 46 1 0 0 0 0 19 27 2 0 0 0 0 19 47 1 0 0 0 0 20 28 2 0 0 0 0 20 48 1 0 0 0 0 21 29 2 0 0 0 0 21 49 1 0 0 0 0 22 30 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 10113249 > 0.8 > 1 9 3 7 10 4 6 8 2 5 > 48 1 -0.2 10 0.01 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.17 30 -0.15 39 0.15 4 0.17 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 7 0.01 8 0.01 9 0.01 > 7 > 4 6 10 14 18 22 26 30 rings 6 7 11 15 19 23 27 rings 6 8 12 16 20 24 28 rings 6 9 13 17 21 25 29 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 009A50E100000001 > 107.3512 > 20.3 > 11007060 377 18041574581131881524 11421498 54 18342455898579626187 11578080 2 17315334961341413221 12156800 1 17755559883116823258 12758862 65 17910976930510852499 12788726 201 17986385586665237265 1361 2 17458347489251475532 13726171 33 17774166690924531273 14114207 22 11603079692189676032 14787075 74 18339077223658630567 14955137 171 17559956692011475957 16114785 44 15322500299595411281 17349148 13 15647059239406436167 19315092 285 18042670715929302674 20197701 30 18186516635515465182 23419403 2 17472978883850764018 23559900 14 17979627932292660783 35225 105 17125333764013744781 3797600 57 18339914935613102214 392239 28 18412833498752780480 404807 78 17314517131139448123 4258327 124 17169849975525818900 4340502 62 18186523206883902671 469060 322 18186527574728915012 5081480 168 13326557545730236370 5171179 24 17623569061242297667 57527306 92 18130782386618732364 57527452 28 18113625602963076223 59755656 520 18041272253651761438 > 625.08 10.39 3.86 2.68 0.04 0.02 0.87 -0.02 -3.46 -0.01 3.14 0 0 -0.87 > 1301.537 > 352.6 > 2 5 10 $$$$