56926783 -OEChem-04252411253D 76 77 0 1 0 0 0 0 0999 V2000 1.9864 -1.9016 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.8238 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 1.3371 -2.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 0.6591 0.9403 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 -0.6682 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -0.8417 -1.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.9133 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -0.3213 -0.0168 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6460 -1.3289 0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8886 -0.6733 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 -1.0492 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 -2.4561 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 1.9343 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -1.1567 -2.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9557 2.7375 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7705 -1.6486 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 4.0306 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 -0.2728 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 0.2369 -2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -0.3151 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4307 -1.1887 -3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 4.8892 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -1.2442 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 1.0585 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 4.2936 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -2.4136 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 3.2700 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 4.1874 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 4.6726 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -3.5915 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -2.3183 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -4.6742 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -3.4008 2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -4.5789 2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 0.1625 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -1.7873 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 -0.1862 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6055 0.1098 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 0.8387 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -2.0797 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 -2.9545 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -3.2447 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 2.5054 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.7828 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -2.1768 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 2.9766 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 2.1326 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 -1.0990 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -2.2265 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 -2.3412 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 3.7931 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 4.6285 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -0.3009 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.6094 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 1.0938 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 -0.1997 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -0.1828 -4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -1.6406 -3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 -1.7795 -4.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 5.0781 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 5.8715 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -1.7349 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -1.6072 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -0.7029 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 3.5538 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 3.2023 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 3.6474 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 3.6918 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 5.0735 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 1.5489 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 5.4163 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -3.6833 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 -1.4051 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -5.5918 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -3.3265 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -5.4218 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 62 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 70 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 30 72 1 0 0 0 0 31 33 2 0 0 0 0 31 73 1 0 0 0 0 32 34 2 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 56926783 > 1 > 3 10 22 14 9 25 27 23 24 12 16 18 8 15 20 26 1 17 11 19 13 21 2 6 4 7 5 > 37 1 -0.57 11 0.57 13 0.27 14 0.36 18 0.57 19 0.3 2 -0.57 20 0.36 22 0.14 23 0.14 24 0.57 25 -0.29 26 -0.14 27 0.3 28 0.14 29 -0.29 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 39 0.36 4 -0.9 5 -0.66 6 -0.73 62 0.37 65 0.15 7 -0.73 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.33 > 6.6 > 10 1 1 acceptor 1 12 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 6 26 30 31 32 33 34 rings > 34 > 4 > 0 > 1 > 0 > 0 > 1 > 18 > 0364A23F00000003 > 72.4571 > 50.746 > 10074138 170 18195240023521002568 10305334 12 17836067988445054531 10838868 158 18263640822373931280 11534866 41 17757866359078445313 12160290 23 18263665995546420663 12202916 173 18128518402367690765 12293681 4 18339355276005303186 12549972 3 17769119863854661487 12786520 15 17979393980933973275 12788726 201 18045532869677891543 12977781 61 17180505492924408519 13402501 40 17557693677791131456 13583140 156 18266730458152593278 13947930 73 18116737187074388705 14020679 6 18268711611013616449 14363568 33 17768823300647556104 14705955 166 18270677572147669537 14725015 67 18269266860312891281 14950920 106 18334002892087682618 15264996 142 17910131118046795426 15444296 121 18410575042536299800 17627616 140 17185592417397028977 20501277 246 16960160054885886251 20600515 1 18336831871029161524 4015057 19 18196913673745278551 42626532 9 17983887534959697374 4616759 239 18263339461983249378 5309563 4 17836367416880811009 57527573 199 18055632811327674052 57527585 103 18341066142026785753 9981440 41 17916575419889941887 > 662.17 10.75 7.57 2.8 12.79 6.19 -1.75 -8.88 6.22 -8.21 5.94 0.37 -1.66 1.96 > 1330.823 > 385.3 > 2 5 10 $$$$