@MOLECULE 118796420 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 0.7891 4.0685 0.4828 O.2 1 noname -0.2948 2 O2 -3.1205 5.4489 -4.6156 O.3 1 noname -0.2718 3 N1 1.4720 0.1744 0.0613 N.3 1 noname -0.0315 4 C1 3.3244 -0.9351 -1.0672 C.3 1 noname -0.0252 5 C2 4.3154 -2.1369 -0.9043 C.3 1 noname -0.0489 6 C3 3.9359 0.3913 -1.6454 C.3 1 noname -0.0489 7 C4 5.7091 -1.9842 -1.5928 C.3 1 noname -0.0530 8 C5 5.4033 0.6488 -1.2075 C.3 1 noname -0.0530 9 C6 2.5962 -0.6731 0.2726 C.3 1 noname -0.0527 10 C7 6.3467 -0.5560 -1.5150 C.3 1 noname -0.0533 11 C8 0.2266 -0.1571 -0.3714 C.2 1 noname -0.0740 12 C9 1.5228 1.5012 0.1959 C.2 1 noname -0.0600 13 C10 -0.5263 1.0000 -0.5680 C.2 1 noname -0.0142 14 C11 0.3332 2.0663 -0.2600 C.2 1 noname 0.0023 15 C12 -0.3421 -1.4140 -0.6163 C.2 1 noname -0.0416 16 C13 -1.8880 0.9253 -0.9804 C.2 1 noname -0.0344 17 C14 0.1628 3.4514 -0.4028 C.2 1 noname 0.0697 18 C15 -1.6813 -1.4920 -1.0894 C.2 1 noname -0.0508 19 C16 -2.4214 -0.3256 -1.3079 C.2 1 noname -0.0532 20 C17 -0.5749 4.1109 -1.4578 C.2 1 noname -0.0164 21 C18 -0.8119 5.5266 -1.5087 C.2 1 noname -0.0001 22 C19 -1.0638 3.3483 -2.5440 C.2 1 noname -0.0032 23 C20 -1.6458 6.0748 -2.5593 C.2 1 noname -0.0077 24 C21 -2.2948 5.2145 -3.5104 C.2 1 noname 0.0296 25 C22 -2.0268 3.8311 -3.4394 C.2 1 noname -0.0121 26 C23 -0.1975 6.4290 -0.5969 C.2 1 noname -0.0356 27 C24 -1.7694 7.4952 -2.6113 C.2 1 noname -0.0351 28 C25 -0.3624 7.8182 -0.6931 C.2 1 noname -0.0550 29 C26 -1.1541 8.3498 -1.7044 C.2 1 noname -0.0542 30 C27 -3.5507 6.7312 -5.0807 C.3 1 noname 0.0423 31 H1 2.5557 -1.1912 -1.7963 H 1 noname 0.0319 32 H2 3.8367 -3.0523 -1.2521 H 1 noname 0.0270 33 H3 4.5265 -2.1931 0.1635 H 1 noname 0.0270 34 H4 3.3148 1.2368 -1.3497 H 1 noname 0.0270 35 H5 3.9575 0.2704 -2.7285 H 1 noname 0.0270 36 H6 5.4308 0.8686 -0.1403 H 1 noname 0.0267 37 H7 5.7830 1.5524 -1.6844 H 1 noname 0.0267 38 H8 5.6350 -2.2928 -2.6356 H 1 noname 0.0267 39 H9 6.4009 -2.7065 -1.1592 H 1 noname 0.0267 40 H10 2.2626 -1.6204 0.6961 H 1 noname 0.0475 41 H11 3.3320 -0.1932 0.9180 H 1 noname 0.0475 42 H12 6.9041 -0.3567 -2.4302 H 1 noname 0.0266 43 H13 7.0723 -0.5579 -0.7017 H 1 noname 0.0266 44 H14 2.3219 2.0549 0.5436 H 1 noname 0.0799 45 H15 0.1937 -2.2568 -0.4488 H 1 noname 0.0642 46 H16 -2.4911 1.7501 -1.0644 H 1 noname 0.0629 47 H17 -2.0970 -2.3950 -1.2641 H 1 noname 0.0623 48 H18 -3.3726 -0.3783 -1.6847 H 1 noname 0.0622 49 H19 -0.7269 2.3954 -2.7282 H 1 noname 0.0631 50 H20 -2.4919 3.1504 -4.0692 H 1 noname 0.0650 51 H21 0.4152 6.1627 0.1624 H 1 noname 0.0629 52 H22 -2.3148 7.9922 -3.2964 H 1 noname 0.0630 53 H23 0.0873 8.4490 -0.0331 H 1 noname 0.0622 54 H24 -1.2908 9.3648 -1.7774 H 1 noname 0.0622 55 H25 -4.1846 6.6054 -5.9584 H 1 noname 0.0535 56 H26 -4.1145 7.2326 -4.2941 H 1 noname 0.0535 57 H27 -2.6807 7.3328 -5.3440 H 1 noname 0.0535 @BOND 1 1 17 2 2 2 24 1 3 2 30 1 4 3 9 1 5 3 11 1 6 3 12 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 31 1 11 5 7 1 12 5 32 1 13 5 33 1 14 6 8 1 15 6 34 1 16 6 35 1 17 7 10 1 18 7 38 1 19 7 39 1 20 8 10 1 21 8 36 1 22 8 37 1 23 9 40 1 24 9 41 1 25 10 42 1 26 10 43 1 27 11 13 1 28 11 15 2 29 12 14 2 30 12 44 1 31 13 14 1 32 13 16 2 33 14 17 1 34 15 18 1 35 15 45 1 36 16 19 1 37 16 46 1 38 17 20 1 39 18 19 2 40 18 47 1 41 19 48 1 42 20 21 1 43 20 22 2 44 21 23 1 45 21 26 2 46 22 25 1 47 22 49 1 48 23 24 1 49 23 27 2 50 24 25 2 51 25 50 1 52 26 28 1 53 26 51 1 54 27 29 1 55 27 52 1 56 28 29 2 57 28 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1