@MOLECULE 91864464 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.9021 -0.4597 0.3250 O.3 1 noname -0.2016 2 O2 1.5758 4.3175 -0.1072 O.3 1 noname -0.2431 3 O3 -0.7447 4.5558 -0.3832 O.3 1 noname -0.2346 4 O4 -2.6398 2.3945 -0.1939 O.3 1 noname -0.2611 5 O5 -2.3068 0.8001 -2.7658 O.3 1 noname -0.2618 6 O6 -5.2846 -2.5497 -1.2900 O.3 1 noname -0.2654 7 O7 -4.8370 -0.2275 -2.7000 O.3 1 noname -0.2581 8 O8 3.2383 -1.5626 2.2650 O.2 1 noname -0.2579 9 C1 1.0917 -1.9677 -0.4455 C.3 1 noname -0.0100 10 C2 0.1232 -2.8718 0.4169 C.3 1 noname -0.0348 11 C3 1.4600 -0.6081 0.2839 C.3 1 noname 0.0962 12 C4 -1.0575 -2.0787 1.0482 C.3 1 noname 0.0130 13 C5 0.6860 0.6666 -0.0619 C.2 1 noname -0.0195 14 C6 -1.9773 -1.4918 0.0524 C.2 1 noname -0.0347 15 C7 -0.7463 0.8123 -0.3341 C.2 1 noname 0.0008 16 C8 2.2595 -2.8106 -1.0647 C.3 1 noname -0.0594 17 C9 0.7061 -3.5648 1.6685 C.3 1 noname -0.0618 18 C10 -1.7270 -0.2569 -0.6515 C.2 1 noname -0.0183 19 C11 1.4982 1.8587 0.0239 C.2 1 noname -0.0138 20 C12 -1.2894 2.1489 -0.3184 C.2 1 noname 0.0534 21 C13 -3.1622 -2.2494 -0.1883 C.2 1 noname -0.0334 22 C14 -2.6419 -0.0134 -1.7325 C.2 1 noname 0.0465 23 C15 0.9345 3.1228 -0.1156 C.2 1 noname 0.0420 24 C16 -0.4159 3.2617 -0.2736 C.2 1 noname 0.0591 25 C17 -4.1453 -1.8162 -1.0903 C.2 1 noname 0.0342 26 C18 -3.8845 -0.6730 -1.8615 C.2 1 noname 0.0441 27 C19 3.7332 -0.9433 1.2930 C.2 1 noname 0.0890 28 C20 0.4591 5.2042 0.0397 C.3 1 noname 0.1588 29 C21 5.1304 -0.7710 1.2067 C.2 1 noname -0.0033 30 C22 -3.2798 3.2413 -1.1887 C.3 1 noname 0.0424 31 C23 -1.6864 0.0350 -3.7886 C.3 1 noname 0.0424 32 C24 -6.2849 -2.1291 -0.3741 C.3 1 noname 0.0424 33 C25 -5.6778 0.6903 -2.0165 C.3 1 noname 0.0425 34 C26 5.9544 -1.2801 2.2442 C.2 1 noname -0.0059 35 C27 5.7247 -0.1035 0.1090 C.2 1 noname -0.0059 36 C28 7.3454 -1.1208 2.1885 C.2 1 noname -0.0428 37 C29 7.1241 0.0543 0.0566 C.2 1 noname -0.0428 38 C30 7.9269 -0.4549 1.0971 C.2 1 noname -0.0354 39 H1 0.5656 -1.6687 -1.3503 H 1 noname 0.0333 40 H2 -0.2687 -3.6716 -0.2216 H 1 noname 0.0307 41 H3 1.1826 -0.6951 1.3373 H 1 noname 0.0664 42 H4 -1.6164 -2.7315 1.7187 H 1 noname 0.0319 43 H5 -0.5796 -1.2819 1.6181 H 1 noname 0.0319 44 H6 2.9067 -2.1587 -1.6513 H 1 noname 0.0234 45 H7 1.8457 -3.5867 -1.7085 H 1 noname 0.0234 46 H8 2.8381 -3.2725 -0.2646 H 1 noname 0.0234 47 H9 -0.0740 -4.1489 2.1568 H 1 noname 0.0233 48 H10 1.0816 -2.8103 2.3598 H 1 noname 0.0233 49 H11 1.5219 -4.2241 1.3720 H 1 noname 0.0233 50 H12 2.5086 1.8515 0.1957 H 1 noname 0.0655 51 H13 -3.3248 -3.1652 0.2554 H 1 noname 0.0654 52 H14 0.3648 5.4997 1.0847 H 1 noname 0.0892 53 H15 0.6195 6.1301 -0.5127 H 1 noname 0.0892 54 H16 -4.3398 3.3395 -0.9545 H 1 noname 0.0535 55 H17 -3.1658 2.7925 -2.1754 H 1 noname 0.0535 56 H18 -2.8134 4.2264 -1.1816 H 1 noname 0.0535 57 H19 -1.4172 0.6884 -4.6185 H 1 noname 0.0535 58 H20 -2.3776 -0.7315 -4.1390 H 1 noname 0.0535 59 H21 -0.7880 -0.4392 -3.3933 H 1 noname 0.0535 60 H22 -7.1916 -2.7129 -0.5331 H 1 noname 0.0535 61 H23 -6.5008 -1.0724 -0.5318 H 1 noname 0.0535 62 H24 -5.9302 -2.2793 0.6455 H 1 noname 0.0535 63 H25 -6.4498 1.0513 -2.6961 H 1 noname 0.0535 64 H26 -6.1454 0.1917 -1.1674 H 1 noname 0.0535 65 H27 -5.0836 1.5322 -1.6614 H 1 noname 0.0535 66 H28 5.5579 -1.7716 3.0540 H 1 noname 0.0631 67 H29 5.1605 0.2765 -0.6633 H 1 noname 0.0631 68 H30 7.9194 -1.4953 2.9512 H 1 noname 0.0622 69 H31 7.5481 0.5395 -0.7385 H 1 noname 0.0622 70 H32 8.9412 -0.3401 1.0602 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 27 1 3 2 23 1 4 2 28 1 5 3 24 1 6 3 28 1 7 4 20 1 8 4 30 1 9 5 22 1 10 5 31 1 11 6 25 1 12 6 32 1 13 7 26 1 14 7 33 1 15 8 27 2 16 9 10 1 17 9 11 1 18 9 16 1 19 9 39 1 20 10 12 1 21 10 17 1 22 10 40 1 23 11 13 1 24 11 41 1 25 12 14 1 26 12 42 1 27 12 43 1 28 13 15 1 29 13 19 2 30 14 18 1 31 14 21 2 32 15 18 1 33 15 20 2 34 16 44 1 35 16 45 1 36 16 46 1 37 17 47 1 38 17 48 1 39 17 49 1 40 18 22 2 41 19 23 1 42 19 50 1 43 20 24 1 44 21 25 1 45 21 51 1 46 22 26 1 47 23 24 2 48 25 26 2 49 27 29 1 50 28 52 1 51 28 53 1 52 29 34 2 53 29 35 1 54 30 54 1 55 30 55 1 56 30 56 1 57 31 57 1 58 31 58 1 59 31 59 1 60 32 60 1 61 32 61 1 62 32 62 1 63 33 63 1 64 33 64 1 65 33 65 1 66 34 36 1 67 34 66 1 68 35 37 2 69 35 67 1 70 36 38 2 71 36 68 1 72 37 38 1 73 37 69 1 74 38 70 1 @SUBSTRUCTURE 1 noname 1