60618590 -OEChem-05032417063D 58 60 0 0 0 0 0 0 0999 V2000 0.1957 -3.6125 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 2.7047 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 -1.0932 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 1.6433 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.8910 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -0.0327 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -0.4688 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 0.5183 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 0.6913 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.1888 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 0.9132 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -2.4106 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 0.2060 -3.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.8014 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 0.7570 -3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 -0.3284 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 1.8779 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -0.8549 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 -1.4116 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -1.7404 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -0.1618 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 2.0448 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -1.3933 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 0.5225 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 1.3613 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 -0.5545 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2784 0.8228 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 1.0249 3.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 3.1731 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2387 -1.2253 1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9316 1.9081 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.3378 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 0.1829 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -0.6106 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 1.3448 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 0.0857 -4.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -2.6002 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -3.8450 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -2.6674 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 1.0646 -4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 -1.2579 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 2.6826 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.4826 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -2.7131 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -2.4662 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.9167 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 -0.9555 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 2.9686 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 1.1548 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 4.2613 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 2.7846 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 2.9767 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2376 -1.6616 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3248 -0.2463 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 -1.8904 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7870 2.5758 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2813 0.9814 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 2.4018 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 2 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 60618590 > 1 > 3 93 67 4 110 54 63 28 6 107 84 29 111 7 76 44 85 33 96 45 12 64 90 39 15 20 81 10 25 100 101 42 108 106 34 13 35 68 104 102 61 21 50 5 70 62 16 27 1 89 79 58 11 60 57 94 51 19 43 72 47 73 9 18 82 95 23 49 103 75 36 37 40 55 78 97 87 105 46 80 2 17 53 98 88 59 22 83 109 32 24 48 31 71 8 56 26 92 69 91 74 86 77 66 14 30 65 99 38 52 41 > 42 1 -0.57 10 -0.15 11 -0.15 12 0.62 13 -0.15 14 0.3 15 -0.15 16 -0.15 17 -0.15 18 0.03 19 -0.14 2 -0.36 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 4 -0.36 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 5 -0.66 6 -0.14 7 0.44 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 18 23 24 25 26 27 rings 6 6 8 10 11 13 15 rings 6 9 16 17 21 22 28 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039CF75E00000003 > 131.4387 > 35.532 > 10670039 82 18189356622557603892 11582403 64 17417227958434875494 12422481 6 17677035851190855070 12596602 18 16732989760049861177 12633257 1 16588021333887286282 12925494 130 18124027928203178817 13402501 40 18201994460446629833 13617811 41 18334012766503398309 13914758 101 15285344116942787639 1577012 14 17458069270092012165 19053607 189 18333734585101504149 20505436 4 16952551319259346982 21223535 225 16915683405277580944 21792934 111 18334012753860030523 21968339 14 16200147703941837682 22033318 11 16950846899335669469 22149856 69 18338255777800831027 23559900 14 18051411761052483691 312425 54 14634876357485595593 3459 39 18410846673110494444 34797466 226 17131838676920507143 3918712 181 18410014351024598324 394071 54 17346881177817896721 4093350 32 16487263165900744264 44249763 50 17845646075016289935 44280116 191 15256118805023057848 44317340 157 16199883786142495451 46194498 28 16486706800490948948 5104073 3 18336268925708194307 5109719 28 18128823117180318809 513532 50 17989212521423322494 9981440 41 18261112967922381723 > 609.51 19.5 3 2.72 21.34 0.47 -0.9 -7.11 7.03 1.98 0.29 -7.4 -1.11 2.06 > 1305.173 > 338.5 > 2 5 10 $$$$