11223325 -OEChem-04192415273D 65 66 0 1 0 0 0 0 0999 V2000 0.7365 -0.5517 2.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -0.3001 -1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -0.3083 -2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 -1.7262 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 1.7948 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2862 0.3704 0.7447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7070 -2.6210 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 2.4299 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -0.4087 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 -1.8259 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -1.8351 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 1.5726 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -0.4208 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 0.1241 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 2.6854 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -0.4942 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -3.9487 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 -3.0158 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -0.8287 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -0.7018 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -1.5419 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -1.4149 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 0.2076 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 3.2334 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7346 1.5467 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -0.7514 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 2.9747 2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 2.2047 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2300 3.5507 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 1.7536 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 0.4706 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 3.4349 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 2.5494 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 -2.4574 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -1.6303 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.6855 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 1.9558 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -1.4756 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 -0.6593 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 0.1808 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -4.5329 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -3.7813 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -4.5704 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 -3.6962 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -2.1523 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -3.5412 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -1.8536 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -1.6383 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 0.3711 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 -0.4564 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 3.8315 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 2.4190 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 3.8754 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 2.2141 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 1.3892 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 3.6195 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 2.5866 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4082 2.3476 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6742 1.5494 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -0.9176 3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -0.5904 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9916 4.0027 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 4.2407 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6541 3.4400 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 -0.8695 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 60 1 0 0 0 0 2 20 1 0 0 0 0 2 61 1 0 0 0 0 3 26 1 0 0 0 0 3 65 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 15 27 2 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > 11223325 > 1 > 1 32 20 26 28 21 3 37 25 2 13 33 4 38 23 8 34 6 30 17 5 14 24 10 22 9 36 12 29 7 31 11 27 16 15 18 35 19 > 28 1 -0.53 11 -0.14 12 0.14 13 -0.29 14 -0.12 15 -0.28 19 0.08 2 -0.53 20 0.08 21 -0.15 22 -0.15 24 0.14 26 0.71 27 -0.3 3 -0.65 38 0.15 4 -0.57 47 0.15 48 0.15 5 0.14 56 0.15 57 0.15 6 0.28 60 0.45 61 0.45 65 0.5 7 0.14 9 -0.14 > 9.8 > 11 1 1 donor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 3 23 25 28 hydrophobe 3 3 4 26 anion 3 7 10 16 hydrophobe 3 7 17 18 hydrophobe 6 5 6 8 12 13 14 rings 6 9 11 19 20 21 22 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 5 > 00AB411D00000001 > 65.7503 > 56.278 > 10483366 6 18268994189358844742 10674148 151 17748829597256894638 11578080 2 17201896328058779240 11763715 3 17542800050127489407 1200032 147 18116720612974752473 12166972 35 17131555062733656275 12596602 18 14056997183853821389 12788726 201 18337956671656354882 13583140 156 17840030972196810574 13782708 43 17558274490825059471 13944108 23 17833543502112775045 15052358 14 18413390916957188117 15183329 4 18342179951072844822 15238133 3 18262501637679262193 16992727 255 18260553277358332388 17349148 13 16486152723882172454 17980427 23 16773256070502754826 1813 80 17916327072470589358 21033648 144 17627231495993390795 21033648 29 18120367911427781283 21133410 62 18262808355292582441 21279426 13 18412547625745701333 23559900 14 18059294387217949954 24893992 56 18335979793221499485 2838139 119 18412258437798621895 38570 142 17967251975407230995 4058900 60 18117279156355050969 4340502 62 10881397638901515588 508180 173 18342173345956878993 508706 21 18263072370825820325 5252454 2 17968360291907718589 57527295 17 18041559251966971018 6328613 192 18259989287859126437 633830 44 17677605543979537326 > 573.33 14.26 4.39 1.82 11.15 1.05 -0.81 8.18 8.64 5.66 -0.55 -1 -0.04 2.34 > 1182.397 > 327.4 > 2 5 10 $$$$