@MOLECULE 91617951 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 5.6795 -1.1536 -0.9028 O.3 1 noname -0.2752 2 O2 4.9491 -0.4335 2.4416 O.3 1 noname -0.2752 3 O3 6.6683 2.7938 -0.7418 O.3 1 noname -0.2173 4 O4 6.1638 -1.7193 5.8623 O.3 1 noname -0.2173 5 O5 6.7267 -0.4121 4.1564 O.2 1 noname -0.2570 6 O6 6.6631 0.9813 -2.0621 O.2 1 noname -0.2570 7 C1 3.3943 -2.1655 0.3742 C.3 1 noname 0.0637 8 C2 4.0357 -2.6269 1.6467 C.2 1 noname 0.0029 9 C3 3.5255 -0.7208 0.1493 C.2 1 noname 0.0029 10 C4 2.6467 0.1886 0.8064 C.2 1 noname -0.0152 11 C5 3.9287 -4.0009 1.9824 C.2 1 noname -0.0152 12 C6 4.5416 -4.5045 3.1665 C.2 1 noname -0.0367 13 C7 2.9505 1.5725 0.7747 C.2 1 noname -0.0367 14 C8 4.7574 -1.7789 2.5498 C.2 1 noname 0.0505 15 C9 4.7202 -0.2644 -0.4746 C.2 1 noname 0.0505 16 C10 5.0112 1.1066 -0.4678 C.2 1 noname 0.0246 17 C11 5.3565 -2.2759 3.7189 C.2 1 noname 0.0246 18 C12 5.2476 -3.6449 4.0236 C.2 1 noname 0.0087 19 C13 4.1317 2.0250 0.1497 C.2 1 noname 0.0087 20 C14 3.2242 -4.9107 1.1603 C.2 1 noname -0.0408 21 C15 1.5550 -0.2478 1.6005 C.2 1 noname -0.0408 22 C16 4.4491 -5.8732 3.4950 C.2 1 noname -0.0483 23 C17 2.0915 2.4900 1.4076 C.2 1 noname -0.0483 24 C18 3.1290 -6.2627 1.4863 C.2 1 noname -0.0561 25 C19 0.7018 0.6604 2.2102 C.2 1 noname -0.0561 26 C20 3.7416 -6.7421 2.6519 C.2 1 noname -0.0570 27 C21 0.9575 2.0291 2.0924 C.2 1 noname -0.0570 28 C22 6.1666 1.5941 -1.0942 C.2 1 noname 0.0943 29 C23 6.0999 -1.4223 4.5654 C.2 1 noname 0.0943 30 H1 2.3451 -2.4677 0.3722 H 1 noname 0.0368 31 H2 3.8218 -2.7202 -0.4643 H 1 noname 0.0368 32 H3 5.7009 -4.0031 4.8649 H 1 noname 0.0638 33 H4 4.3023 3.0330 0.0960 H 1 noname 0.0638 34 H5 2.7625 -4.6188 0.3015 H 1 noname 0.0629 35 H6 1.3502 -1.2222 1.8087 H 1 noname 0.0629 36 H7 4.8926 -6.2377 4.3456 H 1 noname 0.0629 37 H8 2.2667 3.4910 1.3437 H 1 noname 0.0629 38 H9 2.6114 -6.8798 0.8628 H 1 noname 0.0622 39 H10 -0.1073 0.2956 2.6986 H 1 noname 0.0622 40 H11 3.6697 -7.7283 2.8847 H 1 noname 0.0622 41 H12 0.3030 2.6840 2.5007 H 1 noname 0.0622 42 H13 5.6249 -1.9457 -0.3200 H 1 noname 0.2182 43 H14 4.5864 -0.0833 1.6630 H 1 noname 0.2182 44 H15 6.8745 -1.3191 6.3823 H 1 noname 0.2216 45 H16 7.2413 3.2756 -1.3698 H 1 noname 0.2216 @BOND 1 1 15 1 2 1 42 1 3 2 14 1 4 2 43 1 5 3 28 1 6 3 45 1 7 4 29 1 8 4 44 1 9 5 29 2 10 6 28 2 11 7 8 1 12 7 9 1 13 7 30 1 14 7 31 1 15 8 11 1 16 8 14 2 17 9 10 1 18 9 15 2 19 10 13 1 20 10 21 2 21 11 12 1 22 11 20 2 23 12 18 1 24 12 22 2 25 13 19 1 26 13 23 2 27 14 17 1 28 15 16 1 29 16 19 2 30 16 28 1 31 17 18 2 32 17 29 1 33 18 32 1 34 19 33 1 35 20 24 1 36 20 34 1 37 21 25 1 38 21 35 1 39 22 26 1 40 22 36 1 41 23 27 1 42 23 37 1 43 24 26 2 44 24 38 1 45 25 27 2 46 25 39 1 47 26 40 1 48 27 41 1 @SUBSTRUCTURE 1 noname 1