@MOLECULE 174424 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 7.8689 -0.0959 -1.5712 S 1 noname -0.0431 2 O1 9.0301 0.9778 -1.7350 O.2 1 noname -0.1910 3 O2 8.1416 -0.9783 -0.2769 O.2 1 noname -0.1910 4 N1 6.3947 0.6936 -1.4103 N.3 1 noname 0.0820 5 C1 7.8250 -1.1585 -3.0234 C.3 1 noname 0.0605 6 C2 5.4040 -0.2085 -1.3970 C.2 1 noname -0.0157 7 C3 4.7720 -0.6217 -2.6057 C.2 1 noname -0.0195 8 C4 4.9493 -0.7853 -0.1686 C.2 1 noname -0.0368 9 C5 3.6991 -1.5922 -2.5935 C.2 1 noname -0.0280 10 C6 3.9038 -1.7611 -0.1039 C.2 1 noname -0.0512 11 C7 3.0664 -1.9235 -3.8438 C.2 1 noname 0.0304 12 C8 3.2874 -2.1625 -1.3258 C.2 1 noname -0.0471 13 N2 3.7802 -1.8255 -5.0172 N.2 1 noname -0.2028 14 C9 1.6947 -2.3114 -3.9144 C.2 1 noname -0.0088 15 C10 3.2728 -2.0693 -6.2626 C.2 1 noname 0.0515 16 C11 1.1171 -2.5935 -5.1623 C.2 1 noname -0.0133 17 N3 3.9976 -1.8958 -7.4074 N.2 1 noname -0.2302 18 C12 1.9134 -2.4803 -6.3219 C.2 1 noname -0.0106 19 C13 3.4636 -2.1449 -8.6471 C.2 1 noname 0.0952 20 C14 1.3942 -2.7191 -7.6162 C.2 1 noname 0.0567 21 N4 2.1742 -2.5624 -8.6933 N.2 1 noname -0.2369 22 N5 4.0557 -1.9557 -9.8746 N.3 1 noname -0.0547 23 N6 0.0845 -2.9687 -7.9033 N.3 1 noname -0.0852 24 C15 4.7795 -0.7282 -10.1282 C.3 1 noname 0.0296 25 C16 3.7919 -2.9022 -10.9585 C.3 1 noname 0.0296 26 C17 -0.4451 -4.3251 -7.8914 C.3 1 noname 0.0365 27 C18 -0.7111 -1.8466 -8.3660 C.3 1 noname 0.0284 28 C19 4.4234 -0.1129 -11.5237 C.3 1 noname 0.0600 29 C20 3.1517 -2.1684 -12.1826 C.3 1 noname 0.0600 30 C21 -1.4427 -4.6009 -9.0776 C.3 1 noname 0.0625 31 C22 -1.1519 -4.5850 -6.5596 C.3 1 noname -0.0469 32 C23 -1.2168 -2.1219 -9.8045 C.3 1 noname 0.0599 33 O3 3.2271 -0.7078 -12.1150 O.3 1 noname -0.3786 34 O4 -1.4460 -3.5420 -10.1098 O.3 1 noname -0.3783 35 H1 6.1182 1.6613 -1.3258 H 1 noname 0.1502 36 H2 7.8344 -2.2025 -2.7102 H 1 noname 0.0440 37 H3 6.9174 -0.9582 -3.5929 H 1 noname 0.0440 38 H4 8.6965 -0.9582 -3.6466 H 1 noname 0.0440 39 H5 5.1123 -0.1917 -3.5477 H 1 noname 0.0646 40 H6 5.4212 -0.4667 0.7608 H 1 noname 0.0639 41 H7 3.5861 -2.1861 0.8482 H 1 noname 0.0623 42 H8 2.4957 -2.9108 -1.2904 H 1 noname 0.0629 43 H9 1.0868 -2.3923 -3.0133 H 1 noname 0.0645 44 H10 0.0716 -2.8944 -5.2295 H 1 noname 0.0632 45 H11 4.4288 -0.0359 -9.3627 H 1 noname 0.0459 46 H12 5.8280 -1.0248 -10.1557 H 1 noname 0.0459 47 H13 4.7712 -3.2688 -11.2663 H 1 noname 0.0459 48 H14 3.0502 -3.5957 -10.5622 H 1 noname 0.0459 49 H15 0.4446 -4.9466 -7.9928 H 1 noname 0.0492 50 H16 -1.5791 -1.8120 -7.7076 H 1 noname 0.0459 51 H17 -0.0258 -1.0000 -8.4091 H 1 noname 0.0459 52 H18 4.1621 0.9327 -11.3608 H 1 noname 0.0580 53 H19 5.2304 -0.3726 -12.2088 H 1 noname 0.0580 54 H20 3.7454 -2.4312 -13.0581 H 1 noname 0.0580 55 H21 2.0840 -2.3869 -12.1626 H 1 noname 0.0580 56 H22 -1.0847 -5.4904 -9.5959 H 1 noname 0.0582 57 H23 -2.4492 -4.5817 -8.6596 H 1 noname 0.0582 58 H24 -1.2379 -5.6594 -6.3975 H 1 noname 0.0247 59 H25 -0.5746 -4.1403 -5.7490 H 1 noname 0.0247 60 H26 -2.1468 -4.1403 -6.5835 H 1 noname 0.0247 61 H27 -2.2011 -1.6604 -9.8840 H 1 noname 0.0580 62 H28 -0.4171 -1.8199 -10.4807 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 22 24 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 8 40 1 45 10 41 1 46 12 42 1 47 14 43 1 48 16 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 @SUBSTRUCTURE 1 noname 1