@MOLECULE 71750742 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0535 -1.7546 -2.1609 O.2 1 noname -0.2916 2 O2 -6.2674 3.8736 -0.8802 O.3 1 noname -0.1775 3 O3 -7.8831 5.2682 -0.0348 O.3 1 noname -0.3326 4 O4 -4.8026 2.4565 0.0627 O.2 1 noname -0.2511 5 O5 -6.1590 3.1425 2.3888 O.3 1 noname -0.3849 6 O6 -5.9761 5.6783 3.6108 O.3 1 noname -0.3873 7 O7 -8.1180 7.4716 2.2163 O.3 1 noname -0.3869 8 O8 -6.0897 6.4757 -2.0828 O.3 1 noname -0.2098 9 O9 -4.8927 7.0266 -0.3189 O.2 1 noname -0.2442 10 N1 -3.0154 -1.1665 -1.1342 N.3 1 noname -0.0671 11 N2 -4.4734 3.0004 -2.1012 N.3 1 noname -0.0362 12 C1 -1.9278 0.1323 -3.1790 C.3 1 noname 0.0735 13 C2 -2.8263 1.4173 -3.2123 C.3 1 noname -0.0088 14 C3 -1.3394 1.4850 -2.8259 C.3 1 noname -0.0294 15 C4 -3.1378 2.4842 -2.1450 C.3 1 noname 0.0092 16 C5 -1.6445 -0.4089 -4.5628 C.2 1 noname -0.0483 17 C6 -2.0060 -0.9318 -2.1001 C.2 1 noname 0.0473 18 C7 -0.5640 0.0479 -5.3693 C.2 1 noname -0.0529 19 C8 -2.4915 -1.4041 -5.1029 C.2 1 noname -0.0529 20 C9 -3.0420 -2.3842 -0.3444 C.3 1 noname 0.0029 21 C10 -4.0805 -0.2883 -0.7597 C.3 1 noname 0.0029 22 C11 -0.3649 -0.4266 -6.6783 C.2 1 noname -0.0594 23 C12 -2.2850 -1.9038 -6.4127 C.2 1 noname -0.0594 24 C13 -5.1642 3.0788 -0.9428 C.2 1 noname 0.0554 25 C14 -1.2272 -1.4026 -7.1992 C.2 1 noname -0.0614 26 C15 -4.1397 -3.4066 -0.7212 C.3 1 noname -0.0519 27 C16 -5.2572 -0.2995 -1.7553 C.3 1 noname -0.0519 28 C17 -7.0621 4.1245 0.2938 C.3 1 noname 0.1972 29 C18 -6.2200 4.3335 1.6047 C.3 1 noname 0.1340 30 C19 -6.8079 5.4611 2.4730 C.3 1 noname 0.1139 31 C20 -6.9951 6.7844 1.6651 C.3 1 noname 0.1186 32 C21 -7.2272 6.5481 0.1280 C.3 1 noname 0.1743 33 C22 -6.0217 6.7052 -0.7511 C.2 1 noname 0.1515 34 H1 -2.9581 1.8236 -4.2221 H 1 noname 0.0330 35 H2 -1.2489 1.5704 -1.7430 H 1 noname 0.0284 36 H3 -1.0316 2.3130 -3.4644 H 1 noname 0.0284 37 H4 -2.8624 2.1049 -1.1609 H 1 noname 0.0437 38 H5 -2.4674 3.3037 -2.4041 H 1 noname 0.0437 39 H6 -4.8806 3.3439 -2.8989 H 1 noname 0.1334 40 H7 0.0868 0.7626 -5.0418 H 1 noname 0.0625 41 H8 -3.2871 -1.7729 -4.5625 H 1 noname 0.0625 42 H9 -4.4417 -0.5578 0.2327 H 1 noname 0.0432 43 H10 -3.7038 0.7342 -0.7881 H 1 noname 0.0432 44 H11 -3.1291 -2.1303 0.7120 H 1 noname 0.0432 45 H12 -2.1112 -2.9158 -0.5421 H 1 noname 0.0432 46 H13 0.4052 -0.0570 -7.2379 H 1 noname 0.0622 47 H14 -2.8956 -2.6265 -6.7904 H 1 noname 0.0622 48 H15 -1.0634 -1.7658 -8.1430 H 1 noname 0.0622 49 H16 -4.0662 -4.2760 -0.0678 H 1 noname 0.0243 50 H17 -5.1207 -2.9462 -0.6041 H 1 noname 0.0243 51 H18 -4.0059 -3.7183 -1.7570 H 1 noname 0.0243 52 H19 -6.0303 0.3879 -1.4119 H 1 noname 0.0243 53 H20 -5.6690 -1.3066 -1.8198 H 1 noname 0.0243 54 H21 -4.9043 0.0125 -2.7384 H 1 noname 0.0243 55 H22 -7.7337 3.2719 0.4110 H 1 noname 0.0958 56 H23 -5.1912 4.6052 1.3494 H 1 noname 0.0682 57 H24 -7.7738 5.0975 2.8351 H 1 noname 0.0658 58 H25 -6.1266 7.4320 1.8182 H 1 noname 0.0662 59 H26 -7.9551 7.2756 -0.2330 H 1 noname 0.0743 60 H27 -7.0658 2.8730 2.6446 H 1 noname 0.2108 61 H28 -6.3545 6.3965 4.1598 H 1 noname 0.2106 62 H29 -7.9484 7.6694 3.1611 H 1 noname 0.2107 63 H30 -5.2975 6.6388 -2.6461 H 1 noname 0.2214 @BOND 1 1 17 2 2 2 24 1 3 28 2 1 4 3 28 1 5 3 32 1 6 4 24 2 7 29 5 1 8 5 60 1 9 30 6 1 10 6 61 1 11 31 7 1 12 7 62 1 13 8 33 1 14 8 63 1 15 9 33 2 16 10 17 1 17 10 20 1 18 10 21 1 19 11 15 1 20 11 24 1 21 11 39 1 22 12 13 1 23 12 14 1 24 12 16 1 25 12 17 1 26 13 14 1 27 13 15 1 28 13 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 16 18 2 34 16 19 1 35 18 22 1 36 18 40 1 37 19 23 2 38 19 41 1 39 20 26 1 40 20 44 1 41 20 45 1 42 21 27 1 43 21 42 1 44 21 43 1 45 22 25 2 46 22 46 1 47 23 25 1 48 23 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 53 27 52 1 54 27 53 1 55 27 54 1 56 28 29 1 57 28 55 1 58 29 30 1 59 29 56 1 60 30 31 1 61 30 57 1 62 31 32 1 63 31 58 1 64 32 33 1 65 32 59 1 @SUBSTRUCTURE 1 noname 1