5288728 -OEChem-05221317463D 75 76 0 1 0 0 0 0 0999 V2000 3.7734 -0.3366 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 0.2017 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 0.6459 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -1.2597 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -2.7173 -1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 -3.4495 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -2.2777 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -0.6378 1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4535 2.1668 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 2.6588 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 3.2605 -1.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.4937 -0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0953 -1.9593 -0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4803 0.4102 0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8698 -0.5444 -0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6567 -2.1376 -0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0914 -1.1381 0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7686 -0.1174 1.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2814 -1.1255 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0208 1.1916 0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7528 1.6720 -0.3424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8297 1.8864 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 2.8884 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.7149 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 -0.8732 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -0.3194 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4337 -0.4591 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5738 0.1219 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9486 -0.0186 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0786 0.6277 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4147 0.5219 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5387 1.2000 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8609 1.1261 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 -0.1920 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -2.3515 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 0.1951 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -1.2553 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -2.0533 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -1.4724 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 0.0497 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -1.3411 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 1.0517 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 1.9512 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 2.1253 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 2.1701 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 3.7351 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 2.6490 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -2.4609 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -3.5453 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -2.9015 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.2396 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.3472 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5718 -0.8071 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 2.3247 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 -0.3666 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -1.9341 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 -0.8520 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.7376 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 3.5937 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -1.5176 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3921 0.0575 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5965 -0.3750 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3740 1.1839 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 4.0336 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1699 -1.0826 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9103 0.4385 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1559 0.1424 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8412 1.6834 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6630 -0.5341 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3249 0.9885 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6503 0.7220 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2868 2.2519 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1582 0.0862 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7915 1.6260 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6508 1.6156 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 48 1 0 0 0 0 6 16 1 0 0 0 0 6 49 1 0 0 0 0 7 17 1 0 0 0 0 7 50 1 0 0 0 0 8 18 1 0 0 0 0 8 53 1 0 0 0 0 9 20 1 0 0 0 0 9 54 1 0 0 0 0 10 22 1 0 0 0 0 10 59 1 0 0 0 0 11 23 1 0 0 0 0 11 64 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 M END > 5288728 > 1.4 > 1 51 11 32 28 47 41 49 34 50 63 12 35 13 54 6 56 44 16 37 29 42 46 18 57 30 9 53 45 15 24 17 10 40 26 33 36 3 48 22 52 55 61 14 19 58 21 62 39 20 31 25 2 43 60 64 23 38 8 27 4 7 5 59 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 3 -0.56 4 -0.56 48 0.4 49 0.4 5 -0.68 50 0.4 53 0.4 54 0.4 59 0.4 6 -0.68 64 0.4 7 -0.68 8 -0.68 9 -0.68 > 16.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 12 13 14 16 19 rings 6 3 15 17 18 20 21 rings > 33 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0050B31800000001 > 69.5026 > 106.704 > 12089408 11 18131348606171043527 12664476 115 18411415104286600409 13553643 46 18114179727634781389 14202775 3 9079104576496849029 14251764 46 13118004388841662227 14344974 52 16558741344399325979 15061470 23 18342176619950929601 15065858 18 18040155103400084403 15510794 2 18040722477101242659 155225 1 18202282503350968985 15840311 113 18335424569038440430 16087824 20 18412826906458626504 16120349 18 18261109703350915205 1818759 1 7853572418648471449 19315958 150 18410580561907755935 20812841 46 18187081736999484683 21792934 111 18341890793058810512 232437 2 8142083166371043425 23378982 100 15574702570512969013 3178227 256 18407476669771017711 4073 2 18261397784658091139 4340502 62 17095517418704646242 57676310 1 17474114198142764972 57676310 78 18059027082324689550 59520647 147 17247256800406849108 67123 10 18343864404184244911 > 614.56 41.12 2.86 1.08 167.69 0.32 0.04 22.16 -7.23 -6.22 0.78 -1.93 0.37 -1.61 > 1214.253 > 361.7 > 2 5 10 $$$$