60190359 -OEChem-04252406343D 68 71 0 1 0 0 0 0 0999 V2000 2.7147 -3.0681 -1.0915 S 0 0 2 0 0 0 0 0 0 0 0 0 3.1595 -3.0717 -2.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -3.8404 2.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 4.8454 0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -1.5578 -0.4872 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4170 2.5994 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 5.2745 -0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 -1.1417 -0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0746 0.3498 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -0.3543 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.8040 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -1.8426 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 -3.2736 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 1.2695 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 2.1497 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -3.2570 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -2.4921 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 -2.7377 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -4.7653 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 3.0022 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 0.9177 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 0.2742 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 4.4371 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 1.2209 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -0.0660 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 0.8809 2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 0.2373 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 -0.7335 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 4.7503 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 6.7196 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -2.1269 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 0.0160 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -2.7708 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 -0.6278 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 -2.0212 -1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -1.3815 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -0.3268 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -0.2574 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -1.3316 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.7998 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 2.5114 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -3.2580 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -3.9122 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -2.7051 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.8708 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -1.4032 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 -2.7748 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 -1.7154 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -3.3584 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 -4.9415 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -5.1707 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -5.3506 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 0.0452 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 1.7185 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -4.7350 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 1.1161 3.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -0.0211 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 4.7618 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 3.7365 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 5.3884 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 7.0211 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 7.0330 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 7.1974 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -2.7262 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 1.1030 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -3.8557 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 -0.0443 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7929 -2.5225 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 60190359 > 1 > 1 10 12 9 8 4 5 11 7 6 3 2 > 39 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 -0.15 23 0.54 24 -0.15 26 -0.15 27 -0.15 29 0.3 3 -0.68 30 0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 41 0.15 5 -0.6 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.62 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.41 9 -0.14 > 8.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 22 24 25 26 27 rings 6 28 31 32 33 34 35 rings 6 6 9 11 14 15 20 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 03966E9700000001 > 131.2258 > 45.752 > 10290309 65 17472710598802762360 10319688 77 18339637819964789589 10622 236 18130781257601704471 10974685 15 17096366310169073331 11069576 57 18059851835370623383 11115154 58 18190732034901708157 11582403 64 17173182663477543625 11607047 403 17700949271291493858 11763715 3 18194419818064342806 11991303 11 17183353253366676868 12160290 23 17322686167003822432 12342043 65 17315670467127975099 12553582 1 18049464563859764594 12788726 201 17540249848453813097 13009979 54 17846507989105946923 13140716 1 17979378648180184080 13540713 5 17916882308683781433 13636023 20 18265030488817002961 14068700 675 18130777911674214563 14114206 34 17973755513186006534 14674994 50 17836933300043947513 14844126 61 17687753740072181050 15439362 3 18265050413355516077 17138139 8 16838530975114974093 19319366 153 17768805717150731719 20505436 4 17051674435222808873 20587220 46 16772666805765811823 22393880 68 18187634813577908231 23559900 14 18339626898665068879 24771293 8 18343863308497995594 3380486 145 18193573185036483736 376196 1 17828192530463259537 4017518 198 17983014755104161916 4149490 64 18263072387948083339 4280585 95 18267857298705090195 4409770 3 17616257983232961172 44802255 64 17322121473468272748 463206 1 18263088725618516147 5223283 242 18335693907165813549 57527293 21 17840879477762695922 59025328 239 18411972546984146501 6058803 2 18059313044888161041 6677587 24 17254219951979017477 6691757 9 17409385304918604504 6695519 79 17477495669423217331 70251023 43 18409728457010972641 9981440 41 17690273133296284626 > 691.58 10.82 8.33 2.01 10.76 13.81 -0.66 -14.53 5.35 -9.21 2.18 1.84 -0.73 -1.37 > 1479.254 > 388.1 > 2 5 10 $$$$