@MOLECULE 71749297 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 10.0117 3.4656 -6.3481 O.3 1 noname -0.2661 2 O2 11.2656 -0.6177 -4.1208 O.3 1 noname -0.2661 3 O3 9.3529 0.8359 -5.5887 O.3 1 noname -0.3882 4 O4 8.2375 5.1782 -5.7049 O.2 1 noname -0.2946 5 O5 9.9808 -2.3434 -5.4868 O.2 1 noname -0.2946 6 C1 10.5849 1.4258 -5.2007 C.3 1 noname 0.1018 7 C2 11.0078 2.4586 -6.2474 C.3 1 noname 0.0817 8 C3 11.6581 0.3408 -5.0922 C.3 1 noname 0.0817 9 C4 7.2334 6.2778 -7.5219 C.3 1 noname 0.0149 10 C5 11.3003 -3.5950 -6.9739 C.3 1 noname 0.0149 11 C6 6.0377 6.3095 -6.5678 C.3 1 noname -0.0206 12 C7 10.0020 -3.6040 -7.7833 C.3 1 noname -0.0206 13 C8 12.1419 -2.7057 -4.8305 C.2 1 noname 0.0076 14 C9 9.5637 5.4642 -7.5465 C.2 1 noname 0.0076 15 C10 10.3849 4.3769 -7.2716 C.2 1 noname 0.0364 16 C11 12.2126 -1.5751 -4.0250 C.2 1 noname 0.0364 17 C12 8.3584 5.6132 -6.8705 C.2 1 noname 0.1056 18 C13 11.0961 -2.8505 -5.7347 C.2 1 noname 0.1056 19 C14 10.2062 -4.3485 -9.0225 C.2 1 noname -0.0547 20 C15 4.9128 6.9741 -7.2192 C.2 1 noname -0.0547 21 C16 13.1169 -3.6914 -4.7319 C.2 1 noname -0.0125 22 C17 9.9479 6.4024 -8.4973 C.2 1 noname -0.0125 23 C18 13.2584 -1.4302 -3.1209 C.2 1 noname -0.0193 24 C19 11.5903 4.2278 -7.9476 C.2 1 noname -0.0193 25 C20 3.7074 7.1232 -6.5432 C.2 1 noname -0.0571 26 C21 9.1604 -4.4933 -9.9267 C.2 1 noname -0.0571 27 C22 5.0471 7.4578 -8.5154 C.2 1 noname -0.0571 28 C23 11.4464 -4.9124 -9.2982 C.2 1 noname -0.0571 29 C24 11.1533 6.2534 -9.1733 C.2 1 noname -0.0608 30 C25 14.1627 -3.5466 -3.8278 C.2 1 noname -0.0608 31 C26 14.2334 -2.4160 -3.0222 C.2 1 noname -0.0342 32 C27 11.9745 5.1661 -8.8985 C.2 1 noname -0.0342 33 C28 2.6364 7.7559 -7.1634 C.2 1 noname -0.0605 34 C29 9.3548 -5.2021 -11.1065 C.2 1 noname -0.0605 35 C30 11.6408 -5.6212 -10.4780 C.2 1 noname -0.0605 36 C31 3.9761 8.0906 -9.1356 C.2 1 noname -0.0605 37 C32 2.7707 8.2396 -8.4596 C.2 1 noname -0.0616 38 C33 10.5950 -5.7661 -11.3821 C.2 1 noname -0.0616 39 H1 10.4647 1.9159 -4.2346 H 1 noname 0.0649 40 H2 11.9535 2.9115 -5.9495 H 1 noname 0.0600 41 H3 11.1280 1.9685 -7.2135 H 1 noname 0.0600 42 H4 12.6038 0.7937 -4.7943 H 1 noname 0.0600 43 H5 11.7784 -0.1493 -6.0583 H 1 noname 0.0600 44 H6 6.9627 5.7320 -8.4257 H 1 noname 0.0353 45 H7 7.5161 7.2974 -7.7841 H 1 noname 0.0353 46 H8 11.5890 -4.6195 -6.7389 H 1 noname 0.0353 47 H9 12.0890 -3.1200 -7.5574 H 1 noname 0.0353 48 H10 5.7551 5.2900 -6.3056 H 1 noname 0.0320 49 H11 6.3084 6.8554 -5.6640 H 1 noname 0.0320 50 H12 9.2133 -4.0790 -7.1998 H 1 noname 0.0320 51 H13 9.7133 -2.5795 -8.0183 H 1 noname 0.0320 52 H14 9.3454 7.2003 -8.6990 H 1 noname 0.0631 53 H15 13.0650 -4.5210 -5.3230 H 1 noname 0.0631 54 H16 12.1928 3.4299 -7.7459 H 1 noname 0.0650 55 H17 13.3103 -0.6006 -2.5298 H 1 noname 0.0650 56 H18 3.6088 6.7682 -5.5921 H 1 noname 0.0625 57 H19 8.2504 -4.0795 -9.7244 H 1 noname 0.0625 58 H20 5.9317 7.3485 -9.0115 H 1 noname 0.0625 59 H21 12.2138 -4.8061 -8.6347 H 1 noname 0.0625 60 H22 11.4353 6.9419 -9.8711 H 1 noname 0.0622 61 H23 14.8782 -4.2699 -3.7554 H 1 noname 0.0622 62 H24 8.6655 1.5308 -5.6583 H 1 noname 0.2106 63 H25 12.8590 5.0567 -9.3945 H 1 noname 0.0623 64 H26 15.0008 -2.3097 -2.3588 H 1 noname 0.0623 65 H27 1.7519 7.8653 -6.6674 H 1 noname 0.0622 66 H28 8.5874 -5.3084 -11.7699 H 1 noname 0.0622 67 H29 4.0747 8.4456 -10.0867 H 1 noname 0.0622 68 H30 12.5509 -6.0351 -10.6802 H 1 noname 0.0622 69 H31 10.7377 -6.2862 -12.2478 H 1 noname 0.0622 70 H32 1.9848 8.7040 -8.9147 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 15 1 3 2 8 1 4 2 16 1 5 3 6 1 6 3 62 1 7 4 17 2 8 5 18 2 9 6 7 1 10 6 8 1 11 6 39 1 12 7 40 1 13 7 41 1 14 8 42 1 15 8 43 1 16 9 11 1 17 9 17 1 18 9 44 1 19 9 45 1 20 10 12 1 21 10 18 1 22 10 46 1 23 10 47 1 24 11 20 1 25 11 48 1 26 11 49 1 27 12 19 1 28 12 50 1 29 12 51 1 30 13 16 1 31 13 18 1 32 13 21 2 33 14 15 1 34 14 17 1 35 14 22 2 36 15 24 2 37 16 23 2 38 19 26 2 39 19 28 1 40 20 25 2 41 20 27 1 42 21 30 1 43 21 53 1 44 22 29 1 45 22 52 1 46 23 31 1 47 23 55 1 48 24 32 1 49 24 54 1 50 25 33 1 51 25 56 1 52 26 34 1 53 26 57 1 54 27 36 2 55 27 58 1 56 28 35 2 57 28 59 1 58 29 32 2 59 29 60 1 60 30 31 2 61 30 61 1 62 31 64 1 63 32 63 1 64 33 37 2 65 33 65 1 66 34 38 2 67 34 66 1 68 35 38 1 69 35 68 1 70 36 37 1 71 36 67 1 72 37 70 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1