8072813 -OEChem-03282411193D 49 51 0 0 0 0 0 0 0999 V2000 -1.1900 1.6603 0.1093 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 2.5065 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -2.7840 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -2.6257 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 1.3174 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 0.7062 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -0.2521 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -0.5943 0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -0.7961 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -0.3038 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 1.3538 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 0.0802 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 0.3279 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 1.6135 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7175 2.8427 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 1.5527 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 1.2357 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 -0.6402 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 -0.0512 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -2.0698 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.0976 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -4.2118 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -4.8118 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -0.0503 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 0.4982 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 0.8633 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 1.3254 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 1.2097 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -0.7495 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -0.2043 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 3.5787 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 3.3128 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3518 2.5037 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4418 0.7430 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 1.5851 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6401 2.1337 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 1.1520 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5912 0.3652 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -1.6087 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -4.5245 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -4.5455 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -1.8040 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -5.9043 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -4.4907 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -4.4698 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -0.1436 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 0.8055 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 1.6963 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 1.4306 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 8072813 > 1 > 1 6 19 24 20 10 17 16 11 31 9 28 13 27 12 23 5 14 29 26 21 30 8 2 15 22 7 4 25 3 18 > 31 1 -0.08 10 -0.43 11 0.28 12 0.18 13 -0.18 14 -0.14 15 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.69 22 0.28 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.43 39 0.37 4 -0.57 42 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.43 > 9.8 > 12 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 11 16 17 hydrophobe 5 1 13 14 18 19 rings 5 6 25 26 27 28 rings 6 2 11 12 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 007B2E6D00000001 > 58.7134 > 62.539 > 10 15 18113901550158550112 10050765 1 18122061172462765472 10165383 225 18341897364570114193 10190206 1 18271228513853053679 10290309 65 18263921030002823524 10411042 1 17833551576419481539 107951 10 18413110558704376807 10835480 77 18202564003976410896 10940486 97 18262800807984847676 11007060 377 18273218590785543497 11135609 187 18338513033256544113 12166972 35 12463280414797881722 12236239 1 17822008705449140880 12616971 3 17095245847726821620 12838862 33 18335685140330609053 12895836 83 18409446981501401803 13911987 19 18336532825721174373 14790565 3 18195248819445264865 15131766 46 14853890367913726470 15183329 4 18060420183834457488 15230672 131 18409446952413310594 1577012 14 17967814986059841636 15927050 60 18412823564826936023 16126227 98 18412549807873911465 18608769 82 18411703222960409779 19319366 153 17676481718605079738 20511986 3 17749657550670993768 21150785 3 16845568716826347100 21424621 283 18271815561892000401 23559900 14 18201993369635758224 249057 3 18408886269284548508 335352 9 18411694405651124501 4073 2 18339644542585678810 5265222 85 18339644541678265496 5758199 1 18271248227568156569 6327066 14 18261948545140404981 6669772 16 18341899528569331135 > 529.92 19.78 3.97 0.95 30.78 6.83 -0.02 -16 0.76 -4.53 -0.11 0.54 -0.27 0.06 > 1117.199 > 300 > 2 5 10 $$$$