51361442 -OEChem-04232408083D 74 75 0 1 0 0 0 0 0999 V2000 5.3035 -1.3354 0.6206 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 0.3765 1.6964 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -1.3753 1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -1.9403 1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.1034 -1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 2.6134 1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -1.1174 -2.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -1.7496 -0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 1.2087 0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 2.1913 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -1.7504 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 0.8702 -1.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -2.8302 0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6568 -3.8996 -0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1431 0.1711 0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5125 0.5122 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1408 2.5052 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1075 1.8139 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -4.5501 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 3.9404 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.0792 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -2.1564 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 1.5300 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -4.9832 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -1.0540 -0.0657 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5783 1.8469 -0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4519 2.1072 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 1.7590 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 2.2133 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -5.2288 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 4.9247 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 4.1850 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -0.4450 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 -2.0402 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 1.6628 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -3.2687 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -3.4693 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 0.0279 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 0.6057 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -0.3230 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 2.3360 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 2.6505 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.3906 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -3.7970 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -5.2932 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 4.1242 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 1.6116 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -5.8287 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -4.5961 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -5.3643 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -0.3032 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 1.9119 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 2.7692 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -1.9088 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 2.1894 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 1.3145 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8698 3.0526 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 0.8876 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 1.7133 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 2.6560 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 5.9495 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 4.7261 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 4.8939 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 5.2345 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 3.9841 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 3.5883 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -4.5174 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -6.0188 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -5.6981 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -2.5038 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -2.8609 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 1.2026 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 1.5197 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 2.5999 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 29 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 54 1 0 0 0 0 12 26 1 0 0 0 0 12 33 1 0 0 0 0 12 72 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 19 30 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 46 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 26 53 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 51361442 > 1 > 1 10 4 7 9 6 11 2 3 5 8 > 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 17 0.36 2 -0.23 21 0.57 22 0.57 23 0.57 25 0.36 26 0.36 29 0.57 3 -0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 52 0.37 54 0.37 6 -0.57 7 -0.57 72 0.37 8 -0.73 9 -0.73 > 7.4 > 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 27 28 hydrophobe 3 20 31 32 hydrophobe > 35 > 6 > 0 > 0 > 0 > 0 > 1 > 108 > 030FB6A200000001 > 87.1472 > 71.057 > 10439779 11 18268701878164160104 10675989 125 18047462332075258125 10940486 97 18118410780625878045 1100329 8 18411133640880858659 12156800 1 15541431592931187092 12422481 6 17822005367964178617 12677640 9 18270398425375555281 12788726 201 18267037063146917964 13140716 1 18408045095575607099 13402501 40 18409727322622940640 1361 2 18412258412029038431 13726171 33 17825980240128414644 14117953 113 18339361838309266557 14725015 67 18053108328409218622 14790565 3 18339925922503695601 15420108 30 18411692184894166763 15484559 13 18269263587726724927 16728300 4 17318992963550042378 19319366 153 17822010861285802042 20764821 26 18408318917094520308 20775438 99 18130779058024509583 21133410 38 17842282467500432473 22113638 7 18410011061105029245 23558518 356 17831861622377361541 3680242 22 18261673666805920392 38695281 34 18411700959522986307 4066623 53 17621009381652758895 463206 1 18410002265028071580 6004065 56 18341597249103224181 > 673.73 10.18 7.26 1.54 4.07 4.65 -0.23 -4.51 2.02 3.32 -1.03 -0.52 -0.08 0.34 > 1331.42 > 401.6 > 2 5 10 $$$$