@MOLECULE 91617977 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5988 0.8251 -0.0713 O.3 1 noname -0.3624 2 O2 -5.1959 0.9846 -0.1825 O.3 1 noname -0.3860 3 O3 -0.4875 5.6037 -3.4334 O.3 1 noname -0.2056 4 O4 -5.1003 -3.7708 -5.2369 O.3 1 noname -0.2063 5 O5 -7.1865 -3.8424 -6.4679 O.2 1 noname -0.2604 6 O6 0.2626 7.7201 -3.6082 O.2 1 noname -0.2551 7 C1 -3.0459 1.1078 -1.4182 C.3 1 noname 0.1272 8 C2 -2.1072 0.5076 -2.5207 C.3 1 noname -0.0010 9 C3 -4.5172 0.5820 -1.3942 C.3 1 noname 0.1025 10 C4 -2.4757 2.1753 -0.4946 C.3 1 noname 0.0911 11 C5 -4.5904 -0.9663 -1.7542 C.3 1 noname 0.0059 12 C6 -0.9128 1.4918 -2.9464 C.3 1 noname -0.0236 13 C7 -0.2081 2.2842 -1.7249 C.3 1 noname -0.0306 14 C8 -0.9629 2.3451 -0.3743 C.3 1 noname -0.0202 15 C9 -1.8930 -1.0020 -2.1489 C.3 1 noname -0.0463 16 C10 -3.2033 -1.7396 -1.6807 C.3 1 noname -0.0440 17 C11 -5.2595 1.4120 -2.4593 C.3 1 noname -0.0200 18 C12 -5.1981 -0.9402 -3.2460 C.3 1 noname -0.0091 19 C13 -5.8348 0.4376 -3.4742 C.3 1 noname -0.0431 20 C14 -1.4410 2.4622 -4.0782 C.3 1 noname -0.0447 21 C15 0.1291 3.7854 -1.9883 C.3 1 noname -0.0226 22 C16 -5.4495 -1.7606 -0.7352 C.3 1 noname -0.0562 23 C17 0.1544 0.7609 -3.8144 C.3 1 noname -0.0590 24 C18 -2.0343 3.7779 -3.5259 C.3 1 noname -0.0255 25 C19 -1.0472 4.5797 -2.6298 C.3 1 noname 0.0676 26 C20 -5.6734 -2.0678 -4.0304 C.2 1 noname 0.0000 27 C21 -5.1832 -3.4016 -3.8669 C.3 1 noname 0.0786 28 C22 -6.3751 -1.9721 -5.1715 C.2 1 noname 0.0640 29 C23 -6.3467 -3.2775 -5.7344 C.2 1 noname 0.0973 30 C24 -0.2312 6.8167 -2.8993 C.2 1 noname 0.1392 31 C25 -0.5307 7.0735 -1.4936 C.3 1 noname 0.0220 32 H1 -2.6977 0.3872 -3.4299 H 1 noname 0.0340 33 H2 -3.1528 2.8015 0.0817 H 1 noname 0.0635 34 H3 0.7432 1.8172 -1.4574 H 1 noname 0.0310 35 H4 -0.7417 3.2893 0.1234 H 1 noname 0.0297 36 H5 -0.6083 1.4955 0.2093 H 1 noname 0.0297 37 H6 -1.4644 -1.5289 -3.0014 H 1 noname 0.0271 38 H7 -1.1892 -1.0751 -1.3198 H 1 noname 0.0271 39 H8 -3.2903 -2.6924 -2.2030 H 1 noname 0.0273 40 H9 -3.0483 -1.9142 -0.6160 H 1 noname 0.0273 41 H10 -6.0708 1.9664 -1.9875 H 1 noname 0.0297 42 H11 -4.5473 2.1007 -2.9138 H 1 noname 0.0297 43 H12 -4.3407 -0.8636 -3.8718 H 1 noname 0.0356 44 H13 -6.9139 0.3662 -3.3381 H 1 noname 0.0274 45 H14 -5.6804 0.7857 -4.4955 H 1 noname 0.0274 46 H15 -2.1929 1.9475 -4.6763 H 1 noname 0.0273 47 H16 -0.5729 2.7416 -4.6752 H 1 noname 0.0273 48 H17 0.4216 4.2617 -1.0525 H 1 noname 0.0296 49 H18 0.9409 3.7958 -2.7157 H 1 noname 0.0296 50 H19 -5.4715 -2.8124 -1.0205 H 1 noname 0.0237 51 H20 -6.4649 -1.3645 -0.7292 H 1 noname 0.0237 52 H21 -5.0156 -1.6631 0.2599 H 1 noname 0.0237 53 H22 0.9461 1.4606 -4.0822 H 1 noname 0.0236 54 H23 -0.3145 0.3785 -4.7210 H 1 noname 0.0236 55 H24 0.5784 -0.0678 -3.2473 H 1 noname 0.0236 56 H25 -4.7211 0.6213 0.5940 H 1 noname 0.2110 57 H26 -2.3631 4.4044 -4.3551 H 1 noname 0.0293 58 H27 -2.8952 3.4953 -2.9201 H 1 noname 0.0293 59 H28 -1.6247 5.0496 -1.8279 H 1 noname 0.0609 60 H29 -5.9410 -4.0091 -3.3721 H 1 noname 0.0621 61 H30 -4.2626 -3.4759 -3.2881 H 1 noname 0.0621 62 H31 -6.8167 -1.1668 -5.5409 H 1 noname 0.0687 63 H32 -1.2493 7.8896 -1.4184 H 1 noname 0.0336 64 H33 -0.9523 6.1755 -1.0420 H 1 noname 0.0336 65 H34 0.3859 7.3471 -0.9709 H 1 noname 0.0336 @BOND 1 7 1 1 2 1 10 1 3 9 2 1 4 2 56 1 5 25 3 1 6 3 30 1 7 4 27 1 8 4 29 1 9 5 29 2 10 6 30 2 11 7 8 1 12 7 9 1 13 7 10 1 14 8 12 1 15 8 15 1 16 8 32 1 17 9 11 1 18 9 17 1 19 10 14 1 20 10 33 1 21 11 16 1 22 11 18 1 23 11 22 1 24 12 13 1 25 12 20 1 26 12 23 1 27 13 14 1 28 13 21 1 29 13 34 1 30 14 35 1 31 14 36 1 32 15 16 1 33 15 37 1 34 15 38 1 35 16 39 1 36 16 40 1 37 17 19 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 26 1 42 18 43 1 43 19 44 1 44 19 45 1 45 20 24 1 46 20 46 1 47 20 47 1 48 21 25 1 49 21 48 1 50 21 49 1 51 22 50 1 52 22 51 1 53 22 52 1 54 23 53 1 55 23 54 1 56 23 55 1 57 24 25 1 58 24 57 1 59 24 58 1 60 25 59 1 61 26 27 1 62 26 28 2 63 27 60 1 64 27 61 1 65 28 29 1 66 28 62 1 67 30 31 1 68 31 63 1 69 31 64 1 70 31 65 1 @SUBSTRUCTURE 1 noname 1