73603995 -OEChem-05012417393D 68 71 0 1 0 0 0 0 0999 V2000 -2.0187 3.0623 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 1.1364 -1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 3.2830 -1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 0.2822 2.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -2.0993 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 1.7536 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -1.3639 -2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -2.5549 1.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 2.4465 -1.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 2.0630 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4772 0.9122 -0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1237 1.6657 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 2.6096 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 1.9091 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 1.4997 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 3.0066 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 0.3763 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 1.0527 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 1.3767 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 2.7745 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 0.6327 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 0.7746 1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 1.2568 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.4290 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -0.9828 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -1.9579 -0.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1892 -0.8691 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -0.0078 3.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -3.2386 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -2.3314 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.2758 2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -1.9221 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -3.1206 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7238 -2.4824 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4905 -2.0222 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -4.2029 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -3.8717 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 0.1096 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 2.8626 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 3.3680 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 1.0901 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 0.9128 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 3.5989 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 0.3960 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 0.9592 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -1.3976 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -0.9136 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -1.4969 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 0.1143 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -1.0805 3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 0.4452 4.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -3.7322 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.9844 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -2.9146 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -2.1411 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -0.4734 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 -1.5440 3.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -3.8368 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -3.2255 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -1.4274 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 0.5363 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 -3.7228 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -5.0441 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -4.6248 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -3.1960 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 -4.3052 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -4.6780 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -1.0183 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 61 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 23 2 0 0 0 0 7 34 1 0 0 0 0 7 68 1 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 27 2 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 36 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 35 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 73603995 > 0.8 > 1 8 3 6 4 5 7 2 > 42 1 -0.68 10 0.56 11 0.2 12 -0.14 13 -0.03 14 0.09 15 0.57 16 -0.14 17 -0.29 18 -0.15 19 0.09 2 -0.57 20 0.47 21 -0.14 22 0.08 23 0.42 24 0.06 26 0.14 27 -0.12 28 0.14 3 -0.57 30 -0.29 31 0.14 32 0.71 33 0.28 34 0.42 35 -0.29 39 0.37 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.4 5 -0.43 54 0.15 6 -0.57 60 0.15 61 0.45 68 0.4 7 -0.68 8 -0.57 9 -0.54 > 2.4 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 9 10 11 13 15 rings 6 10 12 13 14 16 20 rings 6 12 14 18 19 21 22 rings > 37 > 5 > 0 > 2 > 0 > 0 > 1 > 582 > 04631B9B00000001 > 106.8808 > 71.181 > 10675989 125 16835151115453650847 11578080 2 17629473365811702337 12156800 1 17620699129745629262 12422481 6 18047791210863718033 13642711 20 16882169453238882476 14004853 49 17977964693048374692 14725015 67 17830449484316626183 15484559 13 17463104878945149589 17921350 177 18040705961591031821 19315092 285 16484116346774620013 20691752 17 17827914032062648769 20764821 26 18340477911304951839 27425 322 17097241387753042021 3380486 77 17472939237097533394 3493558 16 15600583621994546019 35225 105 17824804673182090719 392239 28 16555066586917880714 469060 322 18194115450363480238 57527358 35 14928784495454917967 57527452 28 16901810012160962242 > 709.51 7.01 5.05 3.02 1.02 2.88 -2.13 1.71 0 0.21 2.43 -0.62 0.03 0.71 > 1532.797 > 389 > 2 5 10 $$$$