3546373 -OEChem-06181319203D 49 51 0 0 0 0 0 0 0999 V2000 0.3510 -2.8259 -0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 -1.4816 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 1.3691 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 0.3541 0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 -0.7617 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -0.5495 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 1.1222 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 0.0856 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.4892 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 0.8348 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -1.5257 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.2381 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 2.5493 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -0.4193 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 0.0792 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 0.1497 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -0.0182 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6706 -0.8075 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 1.4441 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -3.5131 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9636 -0.3295 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 1.9220 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -0.8813 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 1.3540 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1800 1.0352 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 -0.3577 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8775 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 1.0215 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 1.6821 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.0741 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 1.2601 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 2.7939 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 3.2415 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 2.7424 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -1.7461 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 -1.5630 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 -1.8755 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 2.1844 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -4.5214 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -3.0039 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -3.5922 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 -1.9572 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 2.0823 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8018 -1.0199 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2745 2.9858 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1869 1.4077 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 -1.0240 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 2.9514 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 1.4292 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 3546373 > 1 > 1 7 5 8 6 4 3 2 > 43 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 0.14 14 0.54 15 0.09 16 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.28 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 -0.57 30 0.15 31 0.37 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.55 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 -0.55 6 -0.55 7 -0.14 8 0.12 9 0.12 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 15 18 19 21 22 25 rings 6 17 23 24 26 27 28 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00361D0500000001 > 110.1634 > 45.721 > 10 15 18186520995202286633 10050765 1 18050286964350167377 10299344 5 18413107264289769805 11135926 11 18336537257837286399 11315181 36 17989491823330924633 12522641 33 17989209226671866198 12539765 74 18273222993195561382 12838862 33 18338219527295650580 13533116 47 17458616762537250490 14251764 18 18335417976068409737 14251764 46 15140680280590116473 14394314 77 18410858724947580265 14937079 2 18335703900895853892 15064981 194 17971211441712627724 15461852 350 17203601615270321533 15840311 113 18187087278657452756 15849732 13 18040154037235111534 16087824 20 18341333280920075297 18608769 82 18411979165412562061 18681886 176 17560509686468192459 22224240 67 18187083953302862019 232437 2 18341895194741132935 23559900 14 18199178667635251888 249057 3 15913322520118304661 3178227 256 18336276712124913217 335352 9 18411981385863051708 350125 39 18411134732140655664 4073 2 18260552267998923698 4258327 124 17604727689193687764 4325135 7 18273496771427288148 4339292 15 16199576014215285919 4340502 62 16370723721260600490 5219985 9 10952052247228201906 5758199 1 18334857216659248275 59755656 520 18114455747269646454 67123 10 18412263947925222477 99344 41 18412262839781968982 > 543.68 26.61 2.47 0.69 9.88 1.24 -0.02 -10.18 1.03 -0.05 -0.51 -0.17 0.18 -0.48 > 1174.597 > 296.4 > 2 5 10 $$$$