70412475 -OEChem-04262422573D 52 53 0 1 0 0 0 0 0999 V2000 3.0741 2.1079 -2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -1.0030 -1.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 2.7344 0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 -1.4975 -0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6369 -2.3194 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -3.0204 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -0.3504 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.7806 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -3.8986 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -0.2727 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.6649 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -0.3119 2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -4.5733 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 1.7188 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -0.0164 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 0.7422 2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.7575 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -1.0354 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 1.2398 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2480 -0.7981 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 1.4772 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5188 0.4583 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 2.8657 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 4.1110 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -2.2116 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -1.6891 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -3.0899 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 -3.6381 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -2.2764 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -1.6859 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -1.7114 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -0.0437 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -3.2905 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 -4.6658 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -0.9977 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 0.6514 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 0.5887 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.0952 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -5.1969 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 -3.8318 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -5.2135 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 0.7724 3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 2.5728 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -2.0189 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 2.0410 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 3.4666 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -1.5916 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 2.4552 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4676 0.6431 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 4.0879 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 4.9950 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 4.1661 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 70412475 > 1.2 > 1 76 11 75 40 107 25 62 103 36 80 113 10 48 89 29 81 93 88 72 52 53 106 116 13 22 90 39 114 45 60 101 91 50 30 26 86 5 97 19 111 112 15 24 104 37 67 46 28 35 98 2 47 94 64 21 44 58 55 61 99 31 18 34 23 54 57 27 14 100 8 43 68 41 87 82 115 71 110 59 79 17 83 85 70 33 7 73 51 109 74 3 96 63 92 77 9 56 66 65 102 4 95 42 69 78 49 6 20 108 105 16 12 32 38 84 > 31 1 -0.57 10 0.14 11 -0.15 12 -0.15 14 0.12 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 0.06 3 -0.55 30 0.36 37 0.15 38 0.15 4 0.41 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 7 -0.14 8 0.27 > 10 > 7 1 1 acceptor 1 13 hydrophobe 1 2 cation 1 2 donor 1 3 donor 6 15 18 19 20 21 22 rings 6 7 11 12 14 16 17 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043268BB00000001 > 48.9692 > 35.521 > 10305334 12 13771618069038733566 10670039 82 18343304803409282437 10721379 63 18340503196373158822 11405975 8 18130500848051046451 11578080 2 18191893281909303323 13590594 115 18048604724339239496 13955234 65 18334860519373145214 14341114 328 17822844420391688753 14849402 71 18409736135985340422 15163728 17 18190750932034577988 15806764 133 18043234752735965583 17868525 174 17983851190872254043 17980427 23 14834113318693677138 1813 80 18193547870894535746 18336668 15 17914895322914246162 18785283 64 18408035208824915014 19438510 23 17683242834848975108 20567600 9 18343590659136239605 21365058 113 18192156996932215206 21756936 100 17172077671571899536 23559900 14 18337665318297151747 2637199 183 18269838786278007657 3552219 110 17914897535704021162 38570 142 17823141292689265412 58260988 587 18261688054925197558 7808743 9 18194682798669478085 > 478.08 13.06 4.96 1.92 25.2 1.7 1.04 0.09 -1.44 -12.98 -1.83 -1.88 -1.37 -1.56 > 979.903 > 275.1 > 2 5 10 $$$$