400769 -OEChem-10091914353D 80 84 0 1 0 0 0 0 0999 V2000 1.2365 2.0120 2.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -2.5114 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -1.5494 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8273 0.3835 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 3.6784 0.4497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -0.5315 -0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4493 -1.2017 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6668 0.1327 0.6536 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1021 0.6623 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9639 -0.4518 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8283 -1.5816 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.0754 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 -1.0711 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.2228 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1536 -2.0456 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 1.9882 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -0.9578 -0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3707 0.0577 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 2.4922 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -2.2971 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.5288 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 1.1202 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 1.3809 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -2.2026 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 0.9557 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 -1.0703 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -1.5503 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -0.9249 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 1.1199 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 3.7198 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 2.9312 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6176 0.2338 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.3440 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -2.2282 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 -1.2829 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 2.6306 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 -3.6155 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -0.6423 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 0.8947 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -1.9405 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -2.4643 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -1.9095 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.3393 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -3.0169 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -1.5843 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 1.8732 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 2.7689 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -0.3179 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 -0.6837 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 0.1706 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -2.8398 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -2.9613 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.5189 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 0.6489 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 0.2663 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 1.6981 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 1.2149 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -1.7066 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -2.7892 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -2.9296 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 1.7260 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.5033 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 -0.8016 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -1.9972 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 1.9578 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 3.4720 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 4.1019 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 4.5329 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 2.1135 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 3.7269 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 3.3197 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 -3.1981 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -2.1184 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 -2.2793 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -0.4671 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 -2.2251 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3037 -1.3063 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -4.1377 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -3.2681 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -4.3080 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 27 1 0 0 0 0 2 37 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 36 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 M END > 400769 > 0.8 > 1 2 > 21 1 -0.57 10 0.06 12 -0.28 14 0.28 2 -0.43 22 0.49 25 -0.14 26 0.06 27 0.66 29 -0.29 3 -0.57 32 0.49 33 0.08 36 0.49 37 0.28 4 -0.57 5 -0.56 61 0.15 65 0.15 7 0.14 8 0.06 > 3.8 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 30 31 hydrophobe 3 26 34 35 hydrophobe 6 14 17 26 29 32 33 rings 6 6 7 8 12 22 25 rings 6 6 8 9 10 11 13 rings 6 7 12 14 15 17 20 rings 6 9 10 16 18 19 23 rings > 37 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 00061D8100000001 > 153.3493 > 55.908 > 10554248 39 18340473504984829511 10595046 47 18338236067472910701 11578080 2 17750244766983837778 12107183 9 18193837042035610522 12166972 35 18339357466539253330 12236239 1 18408040689166339287 12788726 201 17917720084424225450 13583140 156 18114192976590114946 13690498 29 17701819015174882271 13782708 43 18186801366167524835 13811026 1 17775273946219475224 13944108 23 17621604913355025449 14068700 675 18268989779261083234 14118638 360 18337955692076419029 14790565 3 18410577288208129247 15183329 4 18202284706215602053 15840311 113 18187647973341495949 16993427 108 17243840283525565626 17349148 13 17203612605189791795 18608769 82 18269843185063003611 18681886 176 17846222176950381614 19302320 297 18120107095619330529 19319366 153 18268427009664866846 20511986 3 18271518797380016956 20715895 44 18269840809038630149 21033648 144 17749104517670341775 21033648 29 18042403702038977121 21814621 53 17603589599631296393 22393880 68 17630888402916443468 23522609 53 18057349312741804161 23559900 14 17417244471776624177 23569914 152 17198286386345016348 23569943 247 16879331325854502539 2838139 119 18411141350479407277 3004659 81 18272091582877091838 32027 91 17968094175534352498 350125 39 18130513024245822867 394071 54 16298677169673112268 4073 2 18114188591607899226 4149490 64 18186801426286225874 50677037 204 18261954162847657461 5104073 3 18113057138244916251 5283173 99 18342178873294600597 57724786 102 18259707791449705412 > 732.98 15.7 3.74 1.73 7.64 1.33 0 4.39 2.91 -2.7 -0.19 -0.15 -0.1 -2.58 > 1578.568 > 396.4 > 2 5 10 $$$$