@MOLECULE 72941807 79 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.0270 -0.9714 -0.6690 S 1 noname -0.1148 2 O1 16.2574 6.7042 0.4477 O.3 1 noname -0.2785 3 O2 3.0814 -2.0996 -1.0898 O.2 1 noname -0.1979 4 O3 1.5726 -1.2660 0.8376 O.2 1 noname -0.1979 5 N1 6.4164 1.6002 -0.4672 N.3 1 noname -0.3019 6 N2 10.3543 3.7571 -3.0850 N.3 1 noname -0.3161 7 N3 2.7315 0.6285 -0.6385 N.3 1 noname 0.0001 8 C1 8.8466 2.1445 -2.0847 C.3 1 noname -0.0264 9 C2 8.5288 2.9663 -0.7785 C.3 1 noname -0.0363 10 C3 7.7997 1.0717 -2.4980 C.3 1 noname -0.0363 11 C4 9.0868 3.0570 -3.3091 C.3 1 noname -0.0019 12 C5 7.0568 2.9377 -0.3497 C.3 1 noname -0.0014 13 C6 7.0653 0.5141 -1.2793 C.3 1 noname -0.0014 14 C7 11.7928 5.7616 -3.5001 C.3 1 noname -0.0248 15 C8 10.5562 4.9236 -3.9519 C.3 1 noname -0.0016 16 C9 11.7462 7.2026 -4.1159 C.3 1 noname -0.0486 17 C10 12.0998 5.6377 -1.9686 C.3 1 noname 0.0101 18 C11 4.9195 1.7062 -0.6650 C.3 1 noname 0.0121 19 C12 11.0982 8.3940 -3.3510 C.3 1 noname -0.0489 20 C13 13.0080 6.6648 -1.3761 C.2 1 noname -0.0503 21 C14 11.3677 8.5814 -1.8359 C.3 1 noname 0.0036 22 C15 12.6612 8.0459 -1.3165 C.2 1 noname -0.0714 23 C16 4.0532 0.5739 -0.0261 C.3 1 noname 0.0262 24 C17 14.2268 6.2458 -0.7873 C.2 1 noname -0.0357 25 C18 13.5551 8.9386 -0.6783 C.2 1 noname -0.0558 26 C19 15.0900 7.1430 -0.1226 C.2 1 noname -0.0097 27 C20 14.7497 8.4986 -0.0976 C.2 1 noname -0.0399 28 C21 0.6635 -1.0218 -1.7956 C.2 1 noname 0.0308 29 C22 0.6425 -0.3984 -3.0740 C.2 1 noname 0.0159 30 C23 -0.4575 -1.7636 -1.3522 C.2 1 noname 0.0162 31 C24 16.0590 6.3452 1.8270 C.3 1 noname 0.0423 32 C25 -0.5565 -0.4433 -3.8413 C.2 1 noname -0.0201 33 C26 -1.6116 -1.8513 -2.1368 C.2 1 noname -0.0312 34 C27 1.7603 0.2754 -3.6430 C.2 1 noname -0.0298 35 C28 -1.6648 -1.1855 -3.3670 C.2 1 noname -0.0179 36 C29 -0.6338 0.2235 -5.0785 C.2 1 noname -0.0447 37 C30 1.6511 0.9842 -4.8521 C.2 1 noname -0.0543 38 C31 0.4548 0.9555 -5.5797 C.2 1 noname -0.0565 39 H1 9.7724 1.5891 -1.8858 H 1 noname 0.0316 40 H2 8.7876 4.0235 -0.8869 H 1 noname 0.0283 41 H3 9.1263 2.5946 0.0584 H 1 noname 0.0283 42 H4 7.0474 1.4705 -3.1919 H 1 noname 0.0283 43 H5 8.3181 0.2482 -3.0012 H 1 noname 0.0283 44 H6 8.2424 3.7504 -3.4026 H 1 noname 0.0430 45 H7 9.1692 2.4819 -4.2355 H 1 noname 0.0430 46 H8 6.5423 3.6886 -0.9595 H 1 noname 0.0430 47 H9 6.9906 3.2268 0.7054 H 1 noname 0.0430 48 H10 6.3545 -0.2090 -1.6811 H 1 noname 0.0430 49 H11 7.7435 -0.0744 -0.6592 H 1 noname 0.0430 50 H12 12.6438 5.2689 -3.9887 H 1 noname 0.0319 51 H13 9.6605 5.5509 -3.9098 H 1 noname 0.0430 52 H14 10.7004 4.5673 -4.9803 H 1 noname 0.0430 53 H15 11.2211 7.1537 -5.0731 H 1 noname 0.0270 54 H16 12.7736 7.4828 -4.3650 H 1 noname 0.0270 55 H17 11.1182 3.0905 -3.2229 H 1 noname 0.1222 56 H18 11.1764 5.6465 -1.3860 H 1 noname 0.0319 57 H19 12.5214 4.6310 -1.8260 H 1 noname 0.0319 58 H20 4.5037 2.6298 -0.2472 H 1 noname 0.0444 59 H21 4.7650 1.7729 -1.7516 H 1 noname 0.0444 60 H22 10.0115 8.4045 -3.4962 H 1 noname 0.0270 61 H23 11.4765 9.2897 -3.8567 H 1 noname 0.0270 62 H24 10.5583 8.1444 -1.2425 H 1 noname 0.0316 63 H25 11.3019 9.6660 -1.6725 H 1 noname 0.0316 64 H26 3.9857 0.7164 1.0613 H 1 noname 0.0455 65 H27 4.5873 -0.3573 -0.2112 H 1 noname 0.0455 66 H28 14.5060 5.2665 -0.8041 H 1 noname 0.0653 67 H29 13.3491 9.9342 -0.6011 H 1 noname 0.0626 68 H30 2.8778 0.9342 -1.5996 H 1 noname 0.1443 69 H31 15.3612 9.1761 0.3620 H 1 noname 0.0650 70 H32 -0.4505 -2.2602 -0.4482 H 1 noname 0.0639 71 H33 17.0019 6.0012 2.2522 H 1 noname 0.0535 72 H34 15.3188 5.5477 1.8920 H 1 noname 0.0535 73 H35 15.7061 7.2146 2.3816 H 1 noname 0.0535 74 H36 2.6797 0.2507 -3.2103 H 1 noname 0.0629 75 H37 -2.4120 -2.3921 -1.8072 H 1 noname 0.0623 76 H38 -2.5251 -1.2639 -3.9227 H 1 noname 0.0629 77 H39 -1.4866 0.1719 -5.6520 H 1 noname 0.0629 78 H40 2.4377 1.5246 -5.2102 H 1 noname 0.0622 79 H41 0.3814 1.4412 -6.4922 H 1 noname 0.0622 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 28 1 5 2 26 1 6 2 31 1 7 5 12 1 8 5 13 1 9 5 18 1 10 6 11 1 11 6 15 1 12 6 55 1 13 7 23 1 14 7 68 1 15 8 9 1 16 8 10 1 17 8 11 1 18 8 39 1 19 9 12 1 20 9 40 1 21 9 41 1 22 10 13 1 23 10 42 1 24 10 43 1 25 11 44 1 26 11 45 1 27 12 46 1 28 12 47 1 29 13 48 1 30 13 49 1 31 14 15 1 32 14 16 1 33 14 17 1 34 14 50 1 35 15 51 1 36 15 52 1 37 16 19 1 38 16 53 1 39 16 54 1 40 17 20 1 41 17 56 1 42 17 57 1 43 18 23 1 44 18 58 1 45 18 59 1 46 19 21 1 47 19 60 1 48 19 61 1 49 20 22 2 50 20 24 1 51 21 22 1 52 21 62 1 53 21 63 1 54 22 25 1 55 23 64 1 56 23 65 1 57 24 26 2 58 24 66 1 59 25 27 2 60 25 67 1 61 26 27 1 62 27 69 1 63 28 29 1 64 28 30 2 65 29 32 1 66 29 34 2 67 30 33 1 68 30 70 1 69 31 71 1 70 31 72 1 71 31 73 1 72 32 35 1 73 32 36 2 74 33 35 2 75 33 75 1 76 34 37 1 77 34 74 1 78 35 76 1 79 36 38 1 80 36 77 1 81 37 38 2 82 37 78 1 83 38 79 1 @SUBSTRUCTURE 1 noname 1