56932132 -OEChem-04252422543D 51 54 0 0 0 0 0 0 0999 V2000 -0.2004 -3.7692 -2.4736 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 1.0005 1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 0.3595 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -0.8758 1.1385 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -0.0868 0.8875 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 -0.0305 1.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 0.8077 1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 1.8055 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -2.3386 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -0.9259 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -0.1862 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -0.1598 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 0.7138 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -2.9969 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -0.7562 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 1.0481 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 1.2778 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 1.1422 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -0.0919 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 1.7122 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 0.9888 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -3.8004 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -2.8970 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 2.1769 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 1.8872 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 2.4713 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -4.2837 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 1.3947 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8018 2.4189 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2476 1.9936 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -2.5892 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -2.7555 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -1.4167 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -1.6838 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -1.6894 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.5081 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -0.5912 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 2.6704 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 0.5303 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -4.0221 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.3550 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 2.6350 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 2.1340 -3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 2.6994 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 3.1652 -2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -4.9152 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6302 3.3699 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5970 2.5703 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9227 2.7550 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4848 1.8522 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4483 1.0499 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 12 2 0 0 0 0 3 28 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 8 44 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 56932132 > 1.2 > 1 7 35 68 26 15 32 85 48 105 61 74 52 112 19 115 116 58 69 64 79 46 53 9 90 23 110 71 114 82 91 47 93 28 87 97 86 38 16 96 25 31 113 21 39 92 95 54 70 99 102 104 106 77 81 94 27 62 57 18 50 20 65 49 98 13 22 60 72 108 89 111 67 76 101 59 33 109 30 3 88 56 6 24 80 42 34 75 83 55 107 4 78 40 36 44 11 100 17 43 103 41 73 66 29 2 12 118 117 51 14 37 63 10 8 84 5 45 > 41 1 -0.08 10 0.32 11 0.12 12 0.57 13 -0.15 14 -0.18 15 -0.15 16 -0.15 17 0.23 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.11 28 0.57 29 0.06 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 0.31 6 -0.42 7 -0.23 8 -0.55 9 0.48 > 9 > 8 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 8 donor 5 1 14 22 23 27 rings 5 5 6 7 13 17 rings 6 11 15 16 18 19 20 rings 6 13 17 21 24 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364B72400000001 > 81.4115 > 40.701 > 105312 117 18272375307931557390 10673678 19 18336548205798412297 10906281 52 18335430024248403457 11488393 25 18057054510218095755 11621639 307 17463422959738603980 117089 54 9582425818903982680 11991303 11 18410289242111512143 12788726 201 18049163564294243318 13150687 139 18340215106962300094 13257819 37 18343027722004273983 13782708 43 10951749882311304833 14117953 113 18335986368014622516 14294032 229 18340494481742479787 14747282 140 14424357500353214950 15131766 46 15576420162193767340 15276724 80 17979645850336718579 15347590 135 9150880639227217494 17980427 23 17749112214431116855 1813 80 17337313434171604478 19315092 285 13182469794237718236 19319366 153 18113328704795346378 20511986 3 18041834138437520732 20554085 129 18272644632588251593 21344244 181 17775013353421750486 21344244 246 17772194098587800606 21716022 299 16913977972279983758 21781055 127 18058458608246597104 22149856 69 18198915721669741585 22620623 9 17844246452548913614 23598288 3 18117565234919784338 27425 322 17967253104751820307 340366 18 18410857625689075518 38695281 34 18410858746390105749 4112364 45 16515984635081193981 469060 322 13407913847053879394 57359948 33 18120367658901093109 6898599 12 18194967563301052236 9658208 31 18129647716520150971 > 584.59 15.26 4.57 1.95 16.26 6.24 -0.61 -20.22 -2.48 2.37 -3.31 -2.36 0.56 -1.37 > 1253.14 > 324.3 > 2 5 10 $$$$