6439004 -OEChem-05052414163D 80 83 0 1 0 0 0 0 0999 V2000 -6.6522 -2.5155 0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 -3.5102 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 1.1515 -0.4626 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0809 1.9811 0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3406 2.0593 -0.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8045 -0.8810 -0.3287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2390 3.3847 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 1.3131 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 0.0811 0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7690 3.4997 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -0.1699 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -0.2437 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.5275 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 1.7518 0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9247 -2.1975 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 0.9529 -2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.4283 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 2.0957 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.8564 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 2.0239 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -1.8609 0.9471 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3135 -2.8258 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -1.2299 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 0.3184 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 0.4409 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 -0.7249 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 2.7602 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 0.0124 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -1.4157 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 -1.9165 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 -3.3694 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -1.0100 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 2.0137 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 3.4886 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 4.1874 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 0.3187 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 4.0130 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 4.1140 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -0.9234 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.2103 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 1.8445 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -2.9506 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -2.0035 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 1.9002 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 0.3404 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 0.4484 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 1.3378 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 2.1433 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 2.6831 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 2.6122 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 1.1281 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -1.9395 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 3.1058 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 -1.6427 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 -3.1944 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -3.7214 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.3395 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -1.8220 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -1.8331 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -0.4952 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 0.2640 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 0.7043 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 1.3689 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 -0.0100 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -1.5553 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 0.1750 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1438 -0.9440 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 3.7575 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 2.4672 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 2.8555 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7584 -2.9111 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 0.1338 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 0.6975 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -2.1133 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8423 -3.9754 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 -3.7550 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 -0.9554 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 -1.4090 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 0.0133 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -4.4558 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 71 1 0 0 0 0 2 31 1 0 0 0 0 2 80 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 20 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 24 1 0 0 0 0 14 27 1 0 0 0 0 14 41 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 30 2 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 M END > 6439004 > 0.8 > 10 1 24 3 18 22 19 9 4 12 8 20 17 15 21 23 13 11 2 7 16 14 5 6 > 21 1 -0.68 11 -0.14 12 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 0.28 28 0.14 29 -0.29 30 -0.28 31 0.42 32 0.14 4 0.14 52 0.15 53 0.15 6 0.14 71 0.4 74 0.15 8 -0.14 80 0.4 > 6.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 32 hydrophobe 3 13 25 26 hydrophobe 4 14 24 28 29 hydrophobe 5 3 4 5 7 10 rings 6 3 4 8 11 12 19 rings 6 6 8 9 11 17 20 rings 6 6 9 13 15 21 22 rings > 32 > 6 > 1 > 1 > 0 > 0 > 1 > 1 > 0062405C0000000A > 128.1844 > 60.996 > 10050765 1 18410576154939156544 10411042 1 18409732846346210204 10533779 47 18190760807267738123 10554248 39 18189887790106638045 11135609 12 18409444821613101072 11135926 11 18195233650243651188 11456790 92 17988657298447973907 11578080 2 14260525521585674713 117089 54 18262808500108530466 11756154 67 18337957779905453982 11963148 33 17979633760278730470 12107183 9 18340778061458647377 12166972 35 17822018596959388118 12422481 6 17917996087612432071 12760667 363 18341891866051807655 13533116 47 18341893022073289144 13540713 4 18266158596875950260 13690498 29 18040715823015285124 13782708 43 18408322193954347174 13811026 1 18410567414326469307 13911987 19 13334737916377588009 14251764 30 18334857208243367394 14341114 176 18337391651243814393 14420673 8 18408889507958570603 14866123 147 18196939872523934377 14955137 171 18412545426822581569 15042514 8 18338517426522992620 15064986 96 18059587867061009903 15131766 46 15695429071822828872 16120349 21 18341058397635924225 17349148 13 17703799162348945217 17492 89 18338515351937243870 17980427 23 13470397894358610056 1813 80 17095795615798390253 18393751 57 16546059842934850945 21033650 10 16733259032987976444 21057603 238 17967533425005139055 21130935 74 18341897458711261131 21267235 1 18408326566241331184 21279426 13 18261103089338571589 21365058 113 17603874415797723413 21682296 61 18411983555032590891 23522609 53 18120409572421720085 23559900 14 18336260258158098649 23569917 315 18410296952374860767 23569943 247 18340202977653714523 24771750 20 17319589268240921252 3004659 81 18040436569243437358 32027 91 18410569626012885775 335352 9 18408885127434696949 3383291 50 18334292067672672130 3504750 166 18131347519190538991 3680242 22 18341344382782106169 4144715 1 18188494713042534267 465052 167 18343304764938218790 5104073 3 18202289125378624345 5718773 13 18410009918886730758 636775 8 18268720412193345230 6695519 79 17113846517483166328 70251023 43 18408042893096135128 7970288 3 18408885114381398922 > 646.81 17.54 4.07 1.24 11.63 0.14 0.22 19.01 -2.13 4.55 -0.23 -0.5 -0.14 1.38 > 1356.622 > 364.5 > 2 5 10 $$$$