@MOLECULE 125274 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.3585 -0.4253 -0.3629 O.2 1 noname -0.2520 2 C1 5.7963 -1.0545 0.5593 C.2 1 noname 0.0509 3 O2 6.2588 -0.9556 1.8237 O.3 1 noname -0.2024 4 N1 4.7344 -1.8272 0.2928 N.3 1 noname -0.0269 5 C2 6.8928 0.2391 2.2564 C.3 1 noname 0.0467 6 C3 4.0699 -2.5768 1.4118 C.3 1 noname 0.0209 7 C4 4.2341 -1.9262 -1.1128 C.3 1 noname 0.0209 8 C5 3.0765 -3.6890 0.9592 C.3 1 noname 0.0120 9 C6 2.7127 -2.1981 -1.1524 C.3 1 noname 0.0120 10 N2 2.3048 -3.3679 -0.2855 N.3 1 noname -0.2964 11 C7 2.0468 -4.6117 -1.0543 C.3 1 noname 0.0251 12 C8 0.9943 -4.4043 -2.0558 C.2 1 noname -0.0324 13 C9 -0.3054 -4.0897 -1.6051 C.2 1 noname 0.0130 14 C10 1.3120 -4.4054 -3.4347 C.2 1 noname -0.0060 15 N3 -1.2462 -3.7830 -2.5233 N.2 1 noname -0.2482 16 C11 0.3229 -4.0838 -4.4009 C.2 1 noname 0.0049 17 C12 -0.9579 -3.7599 -3.8547 C.2 1 noname 0.0550 18 C13 0.6559 -4.0198 -5.7924 C.2 1 noname 0.0642 19 N4 -1.9256 -3.1254 -4.5676 N.3 1 noname 0.0114 20 N5 1.9024 -3.6533 -6.2575 N.2 1 noname -0.2501 21 C14 -0.3060 -4.3703 -6.7790 C.2 1 noname 0.0373 22 C15 -1.8848 -1.7714 -4.6687 C.2 1 noname -0.0101 23 C16 2.2594 -3.6017 -7.5832 C.2 1 noname 0.0550 24 N6 -1.5605 -4.8136 -6.7107 N.2 1 noname -0.2203 25 C17 0.0609 -4.2888 -8.1159 C.2 1 noname 0.1148 26 C18 -2.9005 -1.1103 -5.3945 C.2 1 noname 0.0076 27 C19 -0.8537 -0.9589 -4.0695 C.2 1 noname -0.0266 28 N7 1.3080 -3.9228 -8.5102 N.2 1 noname -0.2292 29 C20 3.6086 -3.2171 -7.9876 C.3 1 noname 0.0663 30 C21 -1.9881 -4.9600 -7.9791 C.2 1 noname -0.0476 31 N8 -1.0068 -4.6405 -8.8460 N.3 1 noname 0.0020 32 N9 -2.8308 0.2688 -5.4783 N.2 1 noname -0.2277 33 C22 -0.7931 0.4268 -4.1597 C.2 1 noname 0.0027 34 C23 -1.8352 1.0218 -4.8980 C.2 1 noname 0.0326 35 O3 -1.8580 2.3641 -5.0398 O.3 1 noname -0.2487 36 C24 -1.1351 2.7292 -6.2063 C.3 1 noname 0.0440 37 H1 6.9082 0.2682 3.3459 H 1 noname 0.0536 38 H2 7.9145 0.2659 1.8777 H 1 noname 0.0536 39 H3 6.3422 1.1003 1.8777 H 1 noname 0.0536 40 H4 4.8833 -3.0849 1.9297 H 1 noname 0.0449 41 H5 3.4742 -1.8285 1.9346 H 1 noname 0.0449 42 H6 4.3929 -0.9421 -1.5536 H 1 noname 0.0449 43 H7 4.7247 -2.8006 -1.5406 H 1 noname 0.0449 44 H8 3.6831 -4.5559 0.6973 H 1 noname 0.0444 45 H9 2.3237 -3.7675 1.7436 H 1 noname 0.0444 46 H10 2.2309 -1.3245 -0.7133 H 1 noname 0.0444 47 H11 2.4778 -2.4937 -2.1749 H 1 noname 0.0444 48 H12 2.9583 -4.8294 -1.6109 H 1 noname 0.0481 49 H13 1.6536 -5.3407 -0.3458 H 1 noname 0.0481 50 H14 -0.5818 -4.0837 -0.5508 H 1 noname 0.0843 51 H15 2.3237 -4.6553 -3.7541 H 1 noname 0.0634 52 H16 -2.6628 -3.6513 -5.0148 H 1 noname 0.1358 53 H17 -3.7158 -1.6496 -5.8767 H 1 noname 0.0857 54 H18 -0.0530 -1.4317 -3.5008 H 1 noname 0.0641 55 H19 4.2181 -3.0433 -7.1008 H 1 noname 0.0312 56 H20 4.0514 -4.0163 -8.5820 H 1 noname 0.0312 57 H21 3.5634 -2.3045 -8.5820 H 1 noname 0.0312 58 H22 -2.9871 -5.2903 -8.2639 H 1 noname 0.1013 59 H23 -1.0613 -4.6608 -9.8543 H 1 noname 0.1552 60 H24 0.0062 1.0001 -3.6900 H 1 noname 0.0667 61 H25 -0.8110 1.8294 -6.7293 H 1 noname 0.0535 62 H26 -1.7762 3.3191 -6.8613 H 1 noname 0.0535 63 H27 -0.2632 3.3191 -5.9237 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 2 32 25 31 1 33 25 28 1 34 26 32 1 35 27 33 2 36 30 31 1 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 13 50 1 55 14 51 1 56 19 52 1 57 26 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1