@MOLECULE 101588305 79 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.3797 1.5016 -0.3705 O.3 1 noname -0.2585 2 O2 -1.4838 -0.1943 -0.5519 O.2 1 noname -0.2860 3 O3 5.0837 2.5712 -0.0955 O.3 1 noname -0.2679 4 O4 -2.3099 0.6198 -5.6704 O.3 1 noname -0.1798 5 O5 -1.5499 0.8416 -8.1890 O.3 1 noname -0.2669 6 O6 -4.2986 -0.7855 -6.4483 O.3 1 noname -0.2647 7 O7 -5.7636 -2.3806 -4.7057 O.3 1 noname -0.2651 8 N1 0.3666 1.9314 -2.5503 N.3 1 noname -0.1244 9 N2 -1.5048 3.2802 2.7968 N.3 1 noname -0.3026 10 C1 0.5236 2.1680 1.0689 C.3 1 noname 0.0329 11 C2 -0.3475 3.3505 0.5351 C.3 1 noname -0.0106 12 C3 0.9709 1.2773 -0.1064 C.3 1 noname 0.1006 13 C4 -0.0829 1.7173 -1.1973 C.3 1 noname 0.1170 14 C5 -1.1551 2.6893 -0.5682 C.3 1 noname -0.0189 15 C6 -0.7780 4.1543 1.8240 C.3 1 noname 0.0172 16 C7 -0.0874 1.3027 2.2363 C.3 1 noname -0.0276 17 C8 1.7383 2.8804 1.3602 C.2 1 noname -0.0131 18 C9 0.5311 4.7983 2.4741 C.3 1 noname 0.0168 19 C10 -0.7512 2.1254 3.3537 C.3 1 noname -0.0008 20 C11 1.8139 4.1007 2.0948 C.2 1 noname -0.0510 21 C12 2.7744 2.4255 0.5406 C.2 1 noname 0.0314 22 C13 -1.0032 0.5408 -1.4413 C.2 1 noname 0.1254 23 C14 -0.3414 1.1917 -3.4507 C.2 1 noname -0.0493 24 C15 -1.2398 0.3982 -2.8487 C.2 1 noname 0.0490 25 C16 1.4599 2.8276 -2.8944 C.3 1 noname 0.0084 26 C17 -2.0243 4.0971 3.8923 C.3 1 noname -0.0130 27 C18 3.0963 4.7052 2.2008 C.2 1 noname -0.0621 28 C19 4.0449 3.0394 0.6284 C.2 1 noname 0.0210 29 C20 -0.0805 1.3459 -4.8264 C.2 1 noname 0.0063 30 C21 2.1604 2.4208 -4.2139 C.3 1 noname 0.0178 31 C22 4.2122 4.1603 1.4928 C.2 1 noname -0.0225 32 C23 -2.2850 -0.4043 -3.3535 C.2 1 noname -0.0052 33 C24 1.1797 1.9404 -5.2156 C.2 1 noname -0.0432 34 C25 -1.0113 0.9964 -5.8591 C.2 1 noname 0.0403 35 C26 -2.7486 -0.2447 -4.7060 C.2 1 noname 0.0557 36 C27 1.5120 2.0961 -6.5838 C.2 1 noname -0.0556 37 C28 -3.0234 -1.2972 -2.4864 C.2 1 noname -0.0316 38 C29 -0.6657 1.1828 -7.2276 C.2 1 noname 0.0299 39 C30 0.5956 1.7223 -7.5968 C.2 1 noname -0.0236 40 C31 -3.8998 -0.9260 -5.1662 C.2 1 noname 0.0613 41 C32 5.1196 3.2300 -1.3529 C.3 1 noname 0.0424 42 C33 -4.1997 -1.9492 -2.9313 C.2 1 noname -0.0236 43 C34 -4.6425 -1.7643 -4.2746 C.2 1 noname 0.0407 44 C35 -1.3429 -0.5124 -8.5636 C.3 1 noname 0.0424 45 C36 -6.8850 -1.5414 -4.4715 C.3 1 noname 0.0424 46 H1 0.1789 4.0803 -0.1038 H 1 noname 0.0330 47 H2 0.9412 0.1958 0.1437 H 1 noname 0.0643 48 H3 -1.9617 2.1039 -0.1270 H 1 noname 0.0295 49 H4 -1.5819 3.3936 -1.2823 H 1 noname 0.0295 50 H5 -1.4608 4.9591 1.5511 H 1 noname 0.0473 51 H6 -0.8102 0.5976 1.8259 H 1 noname 0.0290 52 H7 0.6890 0.6682 2.6637 H 1 noname 0.0290 53 H8 0.4303 4.8087 3.5594 H 1 noname 0.0332 54 H9 0.6466 5.8388 2.1705 H 1 noname 0.0332 55 H10 -1.4299 1.4878 3.9201 H 1 noname 0.0430 56 H11 0.0255 2.5313 4.0019 H 1 noname 0.0430 57 H12 1.0810 3.8458 -2.9832 H 1 noname 0.0438 58 H13 2.1646 2.9032 -2.0663 H 1 noname 0.0438 59 H14 3.2208 5.5321 2.7850 H 1 noname 0.0626 60 H15 -2.5538 3.4603 4.6010 H 1 noname 0.0394 61 H16 -2.7094 4.8456 3.4942 H 1 noname 0.0394 62 H17 -1.1970 4.5945 4.3985 H 1 noname 0.0394 63 H18 2.7017 3.2769 -4.6168 H 1 noname 0.0329 64 H19 2.8872 1.6223 -4.0646 H 1 noname 0.0329 65 H20 5.1361 4.5771 1.6072 H 1 noname 0.0651 66 H21 2.4205 2.4812 -6.8420 H 1 noname 0.0626 67 H22 -2.6902 -1.4602 -1.5363 H 1 noname 0.0631 68 H23 0.8385 1.8392 -8.5805 H 1 noname 0.0651 69 H24 5.9584 2.8519 -1.9374 H 1 noname 0.0535 70 H25 4.1892 3.0415 -1.8886 H 1 noname 0.0535 71 H26 5.2388 4.3023 -1.1980 H 1 noname 0.0535 72 H27 -4.7268 -2.5473 -2.2949 H 1 noname 0.0651 73 H28 -5.1056 -1.3205 -6.5999 H 1 noname 0.2184 74 H29 -2.0568 -0.7878 -9.3398 H 1 noname 0.0535 75 H30 -1.4845 -1.1554 -7.6949 H 1 noname 0.0535 76 H31 -0.3284 -0.6332 -8.9435 H 1 noname 0.0535 77 H32 -7.7902 -2.0391 -4.8195 H 1 noname 0.0535 78 H33 -6.9698 -1.3379 -3.4040 H 1 noname 0.0535 79 H34 -6.7557 -0.6032 -5.0111 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 21 1 3 2 22 2 4 3 28 1 5 3 41 1 6 4 34 1 7 4 35 1 8 5 38 1 9 5 44 1 10 6 40 1 11 6 73 1 12 7 43 1 13 7 45 1 14 8 13 1 15 8 23 1 16 8 25 1 17 9 15 1 18 9 19 1 19 9 26 1 20 10 11 1 21 10 12 1 22 10 16 1 23 10 17 1 24 11 14 1 25 11 15 1 26 11 46 1 27 12 13 1 28 12 47 1 29 13 14 1 30 13 22 1 31 14 48 1 32 14 49 1 33 15 18 1 34 15 50 1 35 16 19 1 36 16 51 1 37 16 52 1 38 17 20 2 39 17 21 1 40 18 20 1 41 18 53 1 42 18 54 1 43 19 55 1 44 19 56 1 45 20 27 1 46 21 28 2 47 22 24 1 48 23 24 2 49 23 29 1 50 24 32 1 51 25 30 1 52 25 57 1 53 25 58 1 54 26 60 1 55 26 61 1 56 26 62 1 57 27 31 2 58 27 59 1 59 28 31 1 60 29 33 2 61 29 34 1 62 30 33 1 63 30 63 1 64 30 64 1 65 31 65 1 66 32 35 2 67 32 37 1 68 33 36 1 69 34 38 2 70 35 40 1 71 36 39 2 72 36 66 1 73 37 42 2 74 37 67 1 75 38 39 1 76 39 68 1 77 40 43 2 78 41 69 1 79 41 70 1 80 41 71 1 81 42 43 1 82 42 72 1 83 44 74 1 84 44 75 1 85 44 76 1 86 45 77 1 87 45 78 1 88 45 79 1 @SUBSTRUCTURE 1 noname 1