1317857 -OEChem-04192421193D 52 53 0 0 0 0 0 0 0999 V2000 -5.7379 -1.2330 -0.6505 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 -1.0132 -2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 -2.5782 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 1.1051 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 -2.6794 0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6704 2.1697 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.8864 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7681 -0.2643 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -0.3588 0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 1.1982 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 -0.5339 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 1.9280 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2436 1.5733 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 0.5044 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -1.0217 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 0.5671 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 1.0549 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -0.4712 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 0.2432 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.3119 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 -1.4731 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 0.7017 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 0.9122 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 0.9751 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -1.4103 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 -0.1863 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -3.4456 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 2.1616 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 1.4877 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1587 -0.6165 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0480 1.6832 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3739 1.6530 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 3.0126 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9677 1.3104 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5362 1.0435 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3241 2.6484 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 0.8955 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -1.8203 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 1.8624 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.8586 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 0.3060 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 -0.7951 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.2842 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 1.8516 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -2.3114 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9331 -0.2092 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -2.8883 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -3.7260 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -4.3576 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6785 1.8443 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 1.5675 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 3.1937 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 1317857 > 1.2 > 2 13 37 60 20 65 7 78 36 23 64 73 70 81 68 63 31 5 66 41 11 80 30 49 34 19 50 27 15 4 59 14 69 3 75 55 21 42 62 48 51 52 56 83 76 35 85 1 71 46 67 22 18 54 28 45 12 43 26 61 74 6 32 79 16 10 29 82 9 77 53 58 84 47 57 40 39 17 8 33 25 72 44 38 24 > 35 1 1.45 10 0.36 11 -0.01 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.34 2 -0.65 20 0.12 21 0.08 22 0.57 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.65 30 0.42 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.91 9 -0.55 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 12 13 hydrophobe 6 11 14 15 16 17 18 rings 6 20 21 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00141BE100000002 > 85.765 > 55.849 > 10299344 5 18342176657064835769 10595046 47 18410294688398678744 10835480 77 18187648041738965560 11135609 187 18410856577036002138 11181472 205 17916596332165054705 11315181 36 18413110576638074001 11524674 6 16487252192934653991 11638347 137 11383831580352913101 13668630 136 17703794734327054902 13885169 127 18130787833038041089 14251752 14 17917990560359040313 14251764 18 18131634465523399321 15119646 104 18341895147691814434 15183329 4 18341891866568525777 15276724 80 18336263449219164189 15301273 46 15195568996381509952 15348495 7 11167931494254818006 15352257 5 18412542098471067727 15361156 5 18334857251414359071 15537594 2 17775559853945625654 195137 175 18343027687692196737 20157964 124 18113618993873070532 21150785 3 18411138078252131396 23516275 137 18057345932181139683 23522609 53 18200054896128908585 23559900 14 18261951980686915233 2838139 119 8718831981229429843 3004659 81 18334010567431864354 34797466 226 18040155111098299956 351380 3 17561360690940107670 4073 2 18259990396277401235 4098825 35 18336264552867087657 > 534.9 26.06 2.64 1.13 2.32 1.42 -0.16 -6.11 -5.94 -2.59 -0.28 1.02 -0.08 -1.87 > 1100.159 > 309.2 > 2 5 10 $$$$