@MOLECULE 72710713 76 85 1 SMALL USER_CHARGES @ATOM 1 S1 5.3388 -4.5329 1.2712 S.3 1 noname -0.0569 2 S2 2.9188 3.6889 -1.0951 S.3 1 noname -0.0387 3 S3 5.7004 -6.1039 -0.0841 S.3 1 noname -0.0578 4 S4 3.3934 5.6772 1.4738 S.3 1 noname -0.0389 5 S5 1.8655 4.7991 0.3358 S.3 1 noname -0.0357 6 O1 5.6492 -0.7139 0.8769 O.3 1 noname -0.3885 7 O2 4.8836 0.4253 -1.3129 O.3 1 noname -0.3885 8 O3 7.6362 -2.1185 -0.1056 O.2 1 noname -0.2818 9 O4 4.0166 -4.6540 -3.0208 O.2 1 noname -0.2810 10 O5 6.2394 2.4834 -0.8428 O.2 1 noname -0.2817 11 O6 3.6355 2.7421 3.5942 O.2 1 noname -0.2802 12 O7 6.2744 3.8531 3.5044 O.3 1 noname -0.3928 13 N1 4.4429 -3.3365 -0.9892 N.3 1 noname -0.0287 14 N2 3.3421 2.2399 1.2234 N.3 1 noname -0.0279 15 N3 2.1723 -3.1485 -1.1232 N.3 1 noname -0.1311 16 N4 1.5696 1.0191 1.9482 N.3 1 noname -0.1311 17 N5 7.1177 -4.1533 -1.3416 N.3 1 noname -0.0442 18 N6 5.4964 4.1175 0.7775 N.3 1 noname -0.0426 19 C1 3.3286 -1.4909 0.2362 C.3 1 noname 0.0706 20 C2 2.8824 0.0796 0.1116 C.3 1 noname 0.0706 21 C3 3.3485 -2.3464 -1.0961 C.3 1 noname 0.0866 22 C4 2.9049 0.8607 1.4764 C.3 1 noname 0.0866 23 C5 4.7494 -1.8167 0.8583 C.3 1 noname 0.1054 24 C6 3.6734 1.0190 -0.8664 C.3 1 noname 0.1054 25 C7 5.3538 -3.0808 0.1505 C.3 1 noname 0.1864 26 C8 3.8577 2.4168 -0.1665 C.3 1 noname 0.1871 27 C9 2.2694 -2.2880 0.9608 C.2 1 noname -0.0568 28 C10 1.3988 0.1797 -0.1442 C.2 1 noname -0.0568 29 C11 1.6364 -3.2176 0.0942 C.2 1 noname -0.0268 30 C12 0.7000 0.6144 1.0085 C.2 1 noname -0.0268 31 C13 6.8159 -3.0131 -0.4046 C.2 1 noname 0.0654 32 C14 4.7148 -4.4038 -2.0146 C.2 1 noname 0.0709 33 C15 6.0183 -5.1389 -1.5988 C.3 1 noname 0.1550 34 C16 5.3158 2.9627 -0.1503 C.2 1 noname 0.0660 35 C17 3.8087 3.0503 2.3952 C.2 1 noname 0.0722 36 C18 4.5362 4.3243 1.9031 C.3 1 noname 0.1817 37 C19 1.8310 -2.1678 2.3188 C.2 1 noname -0.0567 38 C20 0.6953 -0.3601 -1.2678 C.2 1 noname -0.0567 39 C21 0.5619 -4.0538 0.5015 C.2 1 noname -0.0659 40 C22 -0.7106 0.4643 1.1719 C.2 1 noname -0.0659 41 C23 6.4278 -6.1390 -2.6820 C.3 1 noname -0.0271 42 C24 0.7444 -2.9820 2.7466 C.2 1 noname -0.0894 43 C25 -0.7033 -0.5743 -1.1094 C.2 1 noname -0.0894 44 C26 5.3463 4.8457 3.0923 C.3 1 noname 0.0810 45 C27 8.3819 -4.2878 -1.9513 C.3 1 noname -0.0037 46 C28 0.1226 -3.9076 1.8506 C.2 1 noname -0.0642 47 C29 -1.3860 -0.1851 0.0958 C.2 1 noname -0.0642 48 C30 6.5710 5.0114 0.5921 C.3 1 noname -0.0036 49 H1 3.4643 -1.7411 -2.0052 H 1 noname 0.0656 50 H2 3.5379 0.3560 2.2177 H 1 noname 0.0656 51 H3 4.6345 -2.0266 1.9218 H 1 noname 0.0645 52 H4 3.1224 1.1255 -1.8033 H 1 noname 0.0645 53 H5 2.3968 -4.0414 -1.4288 H 1 noname 0.1298 54 H6 1.4459 0.4907 2.7522 H 1 noname 0.1298 55 H7 6.5004 -0.9935 1.2738 H 1 noname 0.2106 56 H8 2.2841 -1.5176 2.9609 H 1 noname 0.0626 57 H9 5.3455 1.0415 -1.9190 H 1 noname 0.2106 58 H10 1.1737 -0.5810 -2.1412 H 1 noname 0.0626 59 H11 0.1287 -4.7219 -0.1360 H 1 noname 0.0639 60 H12 -1.2018 0.7985 2.0010 H 1 noname 0.0639 61 H13 6.6292 -5.6060 -3.6112 H 1 noname 0.0264 62 H14 5.6202 -6.8536 -2.8407 H 1 noname 0.0264 63 H15 7.3257 -6.6699 -2.3657 H 1 noname 0.0264 64 H16 0.4045 -2.9043 3.7051 H 1 noname 0.0622 65 H17 -1.2312 -1.0118 -1.8645 H 1 noname 0.0622 66 H18 4.6725 5.0779 3.9171 H 1 noname 0.0598 67 H19 5.8846 5.7467 2.7983 H 1 noname 0.0598 68 H20 9.1475 -4.3879 -1.1819 H 1 noname 0.0399 69 H21 8.3868 -5.1739 -2.5861 H 1 noname 0.0399 70 H22 8.5888 -3.4056 -2.5572 H 1 noname 0.0399 71 H23 -0.6546 -4.4774 2.1848 H 1 noname 0.0623 72 H24 -2.3834 -0.3795 0.1837 H 1 noname 0.0623 73 H25 6.4929 5.4745 -0.3915 H 1 noname 0.0399 74 H26 6.5382 5.7834 1.3609 H 1 noname 0.0399 75 H27 7.5128 4.4672 0.6637 H 1 noname 0.0399 76 H28 6.7931 4.1869 4.2659 H 1 noname 0.2101 @BOND 1 1 3 1 2 1 25 1 3 2 5 1 4 2 26 1 5 3 33 1 6 4 5 1 7 4 36 1 8 23 6 1 9 6 55 1 10 24 7 1 11 7 57 1 12 8 31 2 13 9 32 2 14 10 34 2 15 11 35 2 16 12 44 1 17 12 76 1 18 13 21 1 19 13 25 1 20 13 32 1 21 14 22 1 22 14 26 1 23 14 35 1 24 15 21 1 25 15 29 1 26 15 53 1 27 16 22 1 28 16 30 1 29 16 54 1 30 17 31 1 31 17 33 1 32 17 45 1 33 18 34 1 34 18 36 1 35 18 48 1 36 19 20 1 37 19 21 1 38 19 23 1 39 19 27 1 40 20 22 1 41 20 24 1 42 20 28 1 43 21 49 1 44 22 50 1 45 23 25 1 46 23 51 1 47 24 26 1 48 24 52 1 49 25 31 1 50 26 34 1 51 27 29 1 52 27 37 2 53 28 30 1 54 28 38 2 55 29 39 2 56 30 40 2 57 32 33 1 58 33 41 1 59 35 36 1 60 36 44 1 61 37 42 1 62 37 56 1 63 38 43 1 64 38 58 1 65 39 46 1 66 39 59 1 67 40 47 1 68 40 60 1 69 41 61 1 70 41 62 1 71 41 63 1 72 42 46 2 73 42 64 1 74 43 47 2 75 43 65 1 76 44 66 1 77 44 67 1 78 45 68 1 79 45 69 1 80 45 70 1 81 46 71 1 82 47 72 1 83 48 73 1 84 48 74 1 85 48 75 1 @SUBSTRUCTURE 1 noname 1