5742590 -OEChem-04262415383D 101105 0 1 0 0 0 0 0999 V2000 5.4239 -0.1538 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 1.1853 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9890 -2.4203 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8013 -1.7050 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9648 0.4553 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 3.4718 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 0.0068 -0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2039 -0.4738 1.0143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8746 -0.9367 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2437 0.2264 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4145 0.3235 0.8903 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6105 1.2284 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.2145 -1.0887 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0041 -1.4532 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 0.8902 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -0.8591 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -1.3933 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 0.5432 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5974 -1.0700 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -1.0050 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 1.0697 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -1.5060 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -1.1091 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.2050 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.8260 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 0.8090 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 0.1083 -0.8611 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6630 1.6852 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2513 1.1446 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9673 0.0291 -0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3835 -0.1379 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3338 0.5043 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0883 -1.2607 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 -1.0937 -0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1798 1.7338 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4065 0.7766 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 -1.0245 0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7145 -2.4408 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 1.2750 0.9481 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0639 0.4231 0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1968 2.7470 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 0.3782 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -1.7939 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 1.0093 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 1.2285 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 2.0456 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 1.6250 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -2.4553 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -1.5431 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 1.8182 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 0.2436 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -0.5132 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 -1.6346 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -0.6989 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 -2.3693 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 -0.3627 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -1.9250 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -1.4726 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -0.6668 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 1.7926 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 1.5594 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -2.0393 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -1.9712 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -1.5066 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -0.5540 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -1.6732 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -1.9205 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 1.7831 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 0.2507 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -0.0279 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 1.6658 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.7799 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 1.3603 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 2.5601 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 2.0184 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2096 2.0764 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8664 1.3791 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3294 -0.2116 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 -0.4786 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7107 -0.2984 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6444 -1.0648 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0884 -1.5871 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -0.8767 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3690 1.5910 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9813 2.6453 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1016 1.9037 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3466 1.0745 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1122 1.5842 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6195 -0.1132 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -1.5455 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2020 -2.6321 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7756 -2.2729 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6388 -3.3444 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 0.9354 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5956 0.8294 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -2.6305 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6289 3.1622 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9019 2.8983 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 -1.6314 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 0.1032 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 3.3256 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 2 39 1 0 0 0 0 3 34 1 0 0 0 0 3 96 1 0 0 0 0 4 37 1 0 0 0 0 4 99 1 0 0 0 0 5 40 1 0 0 0 0 5100 1 0 0 0 0 6 41 1 0 0 0 0 6101 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 27 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 29 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 78 1 0 0 0 0 31 34 1 0 0 0 0 31 79 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 80 1 0 0 0 0 33 38 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 37 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 40 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 M END > 5742590 > 1.2 > 1 29 11 61 55 15 30 23 60 47 35 51 18 19 40 49 54 26 38 14 56 6 48 16 25 10 52 37 27 20 53 34 2 8 9 21 28 62 57 42 22 31 44 45 50 46 13 32 59 43 17 36 58 5 33 41 7 39 24 12 4 3 > 23 1 -0.56 100 0.4 101 0.4 13 0.14 17 0.14 2 -0.56 20 -0.28 22 -0.29 24 0.14 27 0.28 3 -0.68 31 0.56 34 0.28 37 0.28 39 0.28 4 -0.68 40 0.28 41 0.28 5 -0.68 6 -0.68 62 0.15 96 0.4 99 0.4 > 12.2 > 19 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 38 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 32 35 36 hydrophobe 5 7 8 11 14 16 rings 6 13 20 21 24 25 27 rings 6 18 26 29 30 32 33 hydrophobe 6 2 31 34 37 39 40 rings 6 7 8 9 10 12 15 rings 6 9 10 13 17 20 22 rings > 41 > 14 > 0 > 0 > 0 > 0 > 1 > 1 > 00579FFE00000001 > 126.3678 > 96.586 > 10076449 9 13901907800480894587 10580692 12 18113621149862380482 11135926 11 17385719192807688131 11443803 9 18408885144488491755 11456790 92 16732709354958305173 12089408 11 16917073222561453435 12664476 115 17312822675676267389 12758862 56 16660651790663375157 12838862 33 17676482852987771083 13617811 41 14405188361859237562 13740195 50 18343301487936330339 13811026 1 18113907069539645859 14251764 46 16298108675080324175 14344974 52 18343581863601815043 14359421 15 12108047948989714760 15065858 18 18411418410630326263 15131766 46 17700683228929037600 15289351 153 17894630332405836325 15320294 125 15719391754966385866 15347591 1 16734694067760978815 15840311 113 18272937120346334580 16728433 110 18343584041145309985 16992752 21 13470692542812361763 17686467 74 18131354116318763537 1818759 1 10087638204641087505 19301679 30 14418400059055103874 19315958 150 17704358753437598990 21792934 111 18259704502132647164 21792961 116 14923937951748576671 232437 2 12324244966848749689 24771293 8 18041284271323423437 24893992 56 17023193747142118569 3092352 35 16917348113274451582 335352 9 17530975682447826878 3383291 50 17458349671648899682 3525247 94 18409447003335824219 4173938 188 18272650182097721019 437795 160 18261956357854604507 439807 62 12829204482319357840 5381727 24 17313108571203038619 54583773 228 14764629711889166889 6081469 158 14418134019299747006 6126387 218 18409167727829897843 9663363 56 13623532368718883158 > 808.54 40.27 2.18 1.74 14.04 0.42 0.07 6.77 -7.63 -1.22 -0.46 -1.09 0.22 3.16 > 1672.876 > 460.3 > 2 5 10 $$$$