@MOLECULE 76956413 67 71 1 SMALL USER_CHARGES @ATOM 1 P1 4.1849 2.4740 8.2795 P 1 noname 0.0194 2 O1 0.4675 -1.4515 3.5483 O.2 1 noname -0.2688 3 O2 -3.7146 -3.1963 -1.6807 O.2 1 noname -0.2949 4 O3 1.2162 0.9485 1.2235 O.2 1 noname -0.2660 5 O4 3.7904 -1.1497 0.8486 O.3 1 noname -0.2686 6 O5 3.9245 1.4975 7.1175 O.3 1 noname -0.1408 7 O6 4.2833 1.6867 9.5994 O.3 1 noname -0.1638 8 O7 5.5052 3.2269 8.0313 O.3 1 noname -0.1638 9 O8 3.1019 3.4192 8.3641 O.2 1 noname -0.1956 10 N1 -0.7240 -1.1048 1.6858 N.3 1 noname -0.0439 11 N2 -2.8285 -2.1078 0.0851 N.3 1 noname -0.0662 12 N3 3.5900 1.3769 4.7607 N.3 1 noname 0.0399 13 N4 6.6441 0.8821 5.1231 N.3 1 noname 0.0177 14 N5 6.4994 -0.1530 3.0500 N.2 1 noname -0.2313 15 N6 7.6622 1.6792 5.0611 N.2 1 noname -0.2738 16 N7 7.3835 1.1084 7.1790 N.2 1 noname -0.1896 17 C1 -2.0677 -0.9370 2.2274 C.3 1 noname 0.0196 18 C2 -0.4690 -1.3579 0.2834 C.3 1 noname 0.0196 19 C3 -3.1182 -1.8383 1.4908 C.3 1 noname 0.0194 20 C4 -1.4516 -2.4290 -0.2615 C.3 1 noname 0.0194 21 C5 0.3309 -0.7933 2.4954 C.2 1 noname 0.0881 22 C6 2.4262 0.4739 3.0692 C.2 1 noname 0.0169 23 C7 3.7737 0.1467 2.9021 C.2 1 noname 0.0039 24 C8 4.4740 0.6922 3.9844 C.2 1 noname 0.0342 25 C9 -3.8285 -2.2352 -0.8745 C.2 1 noname 0.0150 26 C10 1.3310 0.1948 2.2210 C.2 1 noname 0.1314 27 C11 2.3556 1.2250 4.2426 C.2 1 noname -0.0254 28 C12 5.8786 0.4976 4.0712 C.2 1 noname 0.0326 29 C13 4.4396 -0.5717 1.8869 C.2 1 noname 0.0226 30 C14 3.8338 2.2235 5.9004 C.3 1 noname 0.1317 31 C15 -4.9786 -1.3861 -1.0478 C.2 1 noname -0.0115 32 C16 5.8439 -0.6787 1.9847 C.2 1 noname 0.0082 33 C17 -6.0007 -1.6707 -2.0062 C.2 1 noname -0.0181 34 C18 -5.1250 -0.1892 -0.2988 C.2 1 noname -0.0181 35 C19 6.4956 0.4813 6.3987 C.2 1 noname 0.0050 36 C20 -7.1212 -0.8227 -2.1539 C.2 1 noname -0.0465 37 C21 -6.2576 0.6245 -0.3979 C.2 1 noname -0.0465 38 C22 -7.2524 0.3193 -1.3355 C.2 1 noname -0.0445 39 C23 8.1234 1.8147 6.3161 C.2 1 noname 0.0789 40 C24 3.4308 -2.4788 1.1960 C.3 1 noname 0.0424 41 C25 9.3293 2.5498 6.6900 C.3 1 noname 0.0751 42 H1 -0.5904 -0.4331 -0.2806 H 1 noname 0.0449 43 H2 0.5750 -1.6229 0.1164 H 1 noname 0.0449 44 H3 -2.3647 0.1085 2.1451 H 1 noname 0.0449 45 H4 -2.0688 -1.1059 3.3043 H 1 noname 0.0449 46 H5 -1.3552 -2.4926 -1.3454 H 1 noname 0.0449 47 H6 -1.1935 -3.3504 0.2605 H 1 noname 0.0449 48 H7 -4.1074 -1.3889 1.5782 H 1 noname 0.0449 49 H8 -3.0446 -2.8001 1.9984 H 1 noname 0.0449 50 H9 1.4962 1.6302 4.6210 H 1 noname 0.0800 51 H10 3.0392 2.9656 5.9784 H 1 noname 0.0794 52 H11 4.8002 2.7170 5.7968 H 1 noname 0.0794 53 H12 6.3871 -1.1672 1.2730 H 1 noname 0.0868 54 H13 -5.9338 -2.4909 -2.6234 H 1 noname 0.0630 55 H14 -4.4191 0.1673 0.3185 H 1 noname 0.0630 56 H15 5.7741 -0.1590 6.7424 H 1 noname 0.1036 57 H16 -7.8282 -1.0369 -2.8767 H 1 noname 0.0622 58 H17 -6.3674 1.4397 0.2061 H 1 noname 0.0622 59 H18 -8.0747 0.9320 -1.4478 H 1 noname 0.0622 60 H19 2.9082 -2.9440 0.3602 H 1 noname 0.0535 61 H20 2.7779 -2.4621 2.0687 H 1 noname 0.0535 62 H21 4.3300 -3.0503 1.4258 H 1 noname 0.0535 63 H22 9.0656 3.3568 7.3737 H 1 noname 0.0313 64 H23 9.7919 2.9677 5.7959 H 1 noname 0.0313 65 H24 10.0300 1.8734 7.1794 H 1 noname 0.0313 66 H25 5.6709 3.8484 8.7707 H 1 noname 0.2283 67 H26 5.0204 1.0434 9.5419 H 1 noname 0.2283 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 9 2 5 2 21 2 6 3 25 2 7 4 26 2 8 5 29 1 9 5 40 1 10 6 30 1 11 7 67 1 12 8 66 1 13 10 17 1 14 10 18 1 15 10 21 1 16 11 19 1 17 11 20 1 18 11 25 1 19 12 24 1 20 12 27 1 21 12 30 1 22 13 15 1 23 13 28 1 24 13 35 1 25 14 28 2 26 14 32 1 27 15 39 2 28 16 35 2 29 16 39 1 30 17 19 1 31 17 44 1 32 17 45 1 33 18 20 1 34 18 42 1 35 18 43 1 36 19 48 1 37 19 49 1 38 20 46 1 39 20 47 1 40 21 26 1 41 22 23 1 42 22 26 1 43 22 27 2 44 23 24 2 45 23 29 1 46 24 28 1 47 25 31 1 48 27 50 1 49 29 32 2 50 30 51 1 51 30 52 1 52 31 33 2 53 31 34 1 54 32 53 1 55 33 36 1 56 33 54 1 57 34 37 2 58 34 55 1 59 35 56 1 60 36 38 2 61 36 57 1 62 37 38 1 63 37 58 1 64 38 59 1 65 39 41 1 66 40 60 1 67 40 61 1 68 40 62 1 69 41 63 1 70 41 64 1 71 41 65 1 @SUBSTRUCTURE 1 noname 1