@MOLECULE 91617480 68 70 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0208 -0.9609 0.1573 S 1 noname -0.0786 2 O1 -0.2718 -2.6512 -1.2373 O.2 1 noname -0.2802 3 O2 -2.7594 -2.1533 -0.6402 O.2 1 noname -0.1918 4 O3 -1.6556 0.1956 -0.8731 O.2 1 noname -0.1918 5 O4 1.0810 -5.5970 4.6353 O.2 1 noname -0.2880 6 O5 -2.3427 -5.9706 1.7404 O.2 1 noname -0.2848 7 N1 1.1955 -3.1668 0.6130 N.3 1 noname -0.0599 8 N2 -0.5218 -1.5336 0.8810 N.3 1 noname 0.1280 9 N3 -0.5240 -6.6547 3.1194 N.3 1 noname 0.0827 10 N4 -1.6181 -4.3575 3.2944 N.3 1 noname -0.0656 11 C1 2.4322 -6.9825 1.0721 C.3 1 noname -0.0441 12 C2 1.8343 -4.2596 -0.1523 C.3 1 noname 0.0153 13 C3 1.5794 -6.8725 -0.2309 C.3 1 noname -0.0492 14 C4 3.0372 -5.6736 1.6764 C.3 1 noname -0.0492 15 C5 3.1434 -4.5041 0.6584 C.3 1 noname -0.0370 16 C6 0.8846 -5.4939 -0.3804 C.3 1 noname -0.0370 17 C7 3.5772 -7.9667 0.8142 C.3 1 noname -0.0625 18 C8 0.0892 -2.4701 -0.0544 C.2 1 noname 0.0236 19 C9 -3.1183 -0.3988 1.4378 C.2 1 noname 0.0247 20 C10 -1.1345 -7.9737 3.3621 C.3 1 noname 0.0367 21 C11 -3.2717 -1.0224 2.7282 C.2 1 noname 0.0207 22 C12 -1.3550 -8.0369 4.7575 C.2 1 noname -0.0143 23 C13 -0.6193 -7.1367 5.3730 C.2 1 noname 0.0401 24 C14 -2.4628 -2.1348 3.2624 C.3 1 noname -0.0132 25 C15 0.1140 -6.3586 4.4172 C.2 1 noname 0.0641 26 C16 -2.5483 -3.4910 2.5510 C.3 1 noname 0.0081 27 C17 -0.5594 -6.9595 6.7907 C.3 1 noname -0.0258 28 C18 -3.8951 0.7517 1.0923 C.2 1 noname 0.0153 29 C19 -1.5499 -5.6719 2.6596 C.2 1 noname 0.0045 30 C20 -4.2167 -0.5152 3.6737 C.2 1 noname -0.0307 31 C21 -2.2478 -8.9470 5.4052 C.3 1 noname -0.0419 32 C22 -4.8191 1.2519 2.0447 C.2 1 noname -0.0353 33 C23 -1.0124 -5.5422 7.1471 C.3 1 noname -0.0611 34 C24 -4.9828 0.6259 3.3143 C.2 1 noname -0.0273 35 H1 1.7983 -7.4289 1.8375 H 1 noname 0.0300 36 H2 2.1468 -3.9020 -1.1374 H 1 noname 0.0469 37 H3 2.4392 -5.3579 2.5313 H 1 noname 0.0270 38 H4 0.8273 -7.6614 -0.2405 H 1 noname 0.0270 39 H5 2.2736 -6.9639 -1.0662 H 1 noname 0.0270 40 H6 4.0198 -5.8837 2.0987 H 1 noname 0.0270 41 H7 3.4221 -3.5901 1.1828 H 1 noname 0.0282 42 H8 3.9026 -4.7972 -0.0667 H 1 noname 0.0282 43 H9 0.0413 -5.4355 0.3077 H 1 noname 0.0282 44 H10 0.4268 -5.4228 -1.3671 H 1 noname 0.0282 45 H11 4.1867 -8.0588 1.7132 H 1 noname 0.0233 46 H12 3.1662 -8.9418 0.5524 H 1 noname 0.0233 47 H13 4.1936 -7.6000 -0.0067 H 1 noname 0.0233 48 H14 1.4906 -2.9244 1.5047 H 1 noname 0.1327 49 H15 -0.1668 -1.2733 1.7453 H 1 noname 0.1550 50 H16 -2.0895 -8.0337 2.8402 H 1 noname 0.0488 51 H17 -0.5292 -8.8166 3.0283 H 1 noname 0.0488 52 H18 -2.6806 -2.2662 4.3223 H 1 noname 0.0329 53 H19 -1.4125 -1.8638 3.1554 H 1 noname 0.0329 54 H20 -3.5609 -3.8845 2.6395 H 1 noname 0.0436 55 H21 -2.3178 -3.4611 1.4860 H 1 noname 0.0436 56 H22 -1.2149 -7.6830 7.2753 H 1 noname 0.0315 57 H23 0.4644 -7.1105 7.1328 H 1 noname 0.0315 58 H24 -3.7869 1.2013 0.1832 H 1 noname 0.0639 59 H25 -1.1245 -4.0950 4.0871 H 1 noname 0.1323 60 H26 -3.2609 -8.7865 5.0364 H 1 noname 0.0277 61 H27 -2.2218 -8.7773 6.4816 H 1 noname 0.0277 62 H28 -1.9412 -9.9709 5.1913 H 1 noname 0.0277 63 H29 -4.3376 -0.9612 4.5830 H 1 noname 0.0626 64 H30 -5.3768 2.0750 1.8167 H 1 noname 0.0623 65 H31 -0.9668 -5.4071 8.2277 H 1 noname 0.0234 66 H32 -2.0362 -5.3911 6.8049 H 1 noname 0.0234 67 H33 -0.3569 -4.8186 6.6625 H 1 noname 0.0234 68 H34 -5.6613 1.0033 3.9759 H 1 noname 0.0622 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 19 1 5 2 18 2 6 5 25 2 7 6 29 2 8 7 12 1 9 7 18 1 10 7 48 1 11 8 18 1 12 8 49 1 13 9 20 1 14 9 25 1 15 9 29 1 16 10 26 1 17 10 29 1 18 10 59 1 19 11 13 1 20 11 14 1 21 11 17 1 22 11 35 1 23 12 15 1 24 12 16 1 25 12 36 1 26 13 16 1 27 13 38 1 28 13 39 1 29 14 15 1 30 14 37 1 31 14 40 1 32 15 41 1 33 15 42 1 34 16 43 1 35 16 44 1 36 17 45 1 37 17 46 1 38 17 47 1 39 19 21 1 40 19 28 2 41 20 22 1 42 20 50 1 43 20 51 1 44 21 24 1 45 21 30 2 46 22 23 2 47 22 31 1 48 23 25 1 49 23 27 1 50 24 26 1 51 24 52 1 52 24 53 1 53 26 54 1 54 26 55 1 55 27 33 1 56 27 56 1 57 27 57 1 58 28 32 1 59 28 58 1 60 30 34 1 61 30 63 1 62 31 60 1 63 31 61 1 64 31 62 1 65 32 34 2 66 32 64 1 67 33 65 1 68 33 66 1 69 33 67 1 70 34 68 1 @SUBSTRUCTURE 1 noname 1