@MOLECULE 76971321 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -10.9888 3.2263 -1.7992 S 1 noname -0.0611 2 S2 -14.9932 3.1622 1.7129 S 1 noname -0.0653 3 O1 -10.5627 4.7269 -1.4911 O.2 1 noname -0.1926 4 O2 -12.1259 3.2158 -2.9104 O.2 1 noname -0.1926 5 O3 -15.6171 2.3808 2.9492 O.2 1 noname -0.1936 6 O4 -14.7832 4.6894 2.1026 O.2 1 noname -0.1936 7 N1 -6.1823 -0.2593 -10.0033 N.3 1 noname -0.3062 8 N2 -5.5076 -1.9571 -4.5502 N.3 1 noname -0.0866 9 N3 -11.5888 2.4878 -0.3520 N.3 1 noname 0.0089 10 N4 -16.0686 3.0544 0.3595 N.3 1 noname -0.0011 11 C1 -7.5297 -0.8138 -7.4125 C.3 1 noname 0.0243 12 C2 -7.2796 0.6660 -7.8611 C.3 1 noname -0.0334 13 C3 -7.3126 -1.9613 -8.4544 C.3 1 noname -0.0334 14 C4 -7.0402 0.7973 -9.3905 C.3 1 noname -0.0015 15 C5 -6.1101 -1.6063 -9.3563 C.3 1 noname -0.0015 16 C6 -6.8855 -1.1000 -6.1126 C.2 1 noname -0.0344 17 C7 -7.4070 -0.7692 -4.8711 C.2 1 noname -0.0308 18 C8 -5.6911 -1.8059 -5.8736 C.2 1 noname -0.1253 19 C9 -6.5267 -1.3404 -3.9306 C.2 1 noname -0.0892 20 C10 -6.5332 -0.4145 -11.4140 C.3 1 noname -0.0133 21 C11 -8.5643 -0.0298 -4.4678 C.2 1 noname -0.0346 22 C12 -8.7821 0.0913 -3.0625 C.2 1 noname -0.0462 23 C13 -9.9409 0.8369 -2.5800 C.3 1 noname -0.0101 24 C14 -6.7362 -1.2353 -2.5329 C.2 1 noname -0.0424 25 C15 -9.5601 2.3071 -2.3940 C.3 1 noname 0.0756 26 C16 -7.8878 -0.5032 -2.1168 C.2 1 noname -0.0458 27 C17 -12.8771 3.0825 0.0005 C.3 1 noname 0.0335 28 C18 -13.4072 2.4301 1.2789 C.3 1 noname 0.0854 29 C19 -10.6375 2.7052 0.7366 C.3 1 noname 0.0047 30 C20 -17.2547 3.8706 0.6133 C.3 1 noname 0.0016 31 H1 -8.5974 -0.8120 -7.1933 H 1 noname 0.0353 32 H2 -8.2072 -2.0693 -9.0676 H 1 noname 0.0286 33 H3 -8.1312 1.2821 -7.5725 H 1 noname 0.0286 34 H4 -6.3605 0.9893 -7.3724 H 1 noname 0.0286 35 H5 -7.1694 -2.9231 -7.9620 H 1 noname 0.0286 36 H6 -5.9925 -2.3719 -10.1231 H 1 noname 0.0430 37 H7 -5.2647 -1.5656 -8.6693 H 1 noname 0.0430 38 H8 -7.9995 0.8311 -9.9069 H 1 noname 0.0430 39 H9 -6.6273 1.7770 -9.6308 H 1 noname 0.0430 40 H10 -5.0595 -2.1512 -6.5963 H 1 noname 0.0792 41 H11 -5.9067 -1.1861 -11.8615 H 1 noname 0.0394 42 H12 -7.5809 -0.7031 -11.4982 H 1 noname 0.0394 43 H13 -6.3736 0.5300 -11.9342 H 1 noname 0.0394 44 H14 -9.1992 0.3881 -5.1480 H 1 noname 0.0632 45 H15 -4.7739 -2.4254 -4.1220 H 1 noname 0.1522 46 H16 -10.7502 0.7604 -3.3061 H 1 noname 0.0329 47 H17 -10.2680 0.4229 -1.6263 H 1 noname 0.0329 48 H18 -6.0978 -1.6603 -1.8604 H 1 noname 0.0642 49 H19 -9.2329 2.7211 -3.3477 H 1 noname 0.0481 50 H20 -8.7507 2.3837 -1.6679 H 1 noname 0.0481 51 H21 -8.0786 -0.4009 -1.1200 H 1 noname 0.0626 52 H22 -13.5863 2.9204 -0.8111 H 1 noname 0.0458 53 H23 -12.7506 4.1527 0.1642 H 1 noname 0.0458 54 H24 -13.5336 1.3599 1.1152 H 1 noname 0.0491 55 H25 -12.6979 2.5922 2.0906 H 1 noname 0.0491 56 H26 -11.0152 2.2404 1.6474 H 1 noname 0.0408 57 H27 -10.5110 3.7754 0.9004 H 1 noname 0.0408 58 H28 -9.6771 2.2618 0.4738 H 1 noname 0.0408 59 H29 -16.3478 2.0808 0.2230 H 1 noname 0.1435 60 H30 -17.9315 3.8027 -0.2385 H 1 noname 0.0405 61 H31 -17.7601 3.5086 1.5086 H 1 noname 0.0405 62 H32 -16.9569 4.9089 0.7588 H 1 noname 0.0405 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 25 1 5 2 5 2 6 2 6 2 7 2 10 1 8 2 28 1 9 7 14 1 10 7 15 1 11 7 20 1 12 8 18 1 13 8 19 1 14 8 45 1 15 9 27 1 16 9 29 1 17 10 30 1 18 10 59 1 19 11 12 1 20 11 13 1 21 11 16 1 22 11 31 1 23 12 14 1 24 12 33 1 25 12 34 1 26 13 15 1 27 13 32 1 28 13 35 1 29 14 38 1 30 14 39 1 31 15 36 1 32 15 37 1 33 16 17 1 34 16 18 2 35 17 19 2 36 17 21 1 37 18 40 1 38 19 24 1 39 20 41 1 40 20 42 1 41 20 43 1 42 21 22 2 43 21 44 1 44 22 23 1 45 22 26 1 46 23 25 1 47 23 46 1 48 23 47 1 49 24 26 2 50 24 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 27 28 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 60 1 63 30 61 1 64 30 62 1 @SUBSTRUCTURE 1 noname 1