@MOLECULE 90479040 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8583 4.4034 -0.9437 O.3 1 noname -0.2742 2 O2 0.0825 3.0982 3.0667 O.2 1 noname -0.3013 3 O3 0.1146 6.3633 -2.6349 O.3 1 noname -0.2684 4 N1 1.6550 -0.5453 -1.7650 N.3 1 noname -0.3023 5 C1 0.5389 1.8844 -0.4657 C.3 1 noname 0.0145 6 C2 1.8185 1.1355 0.1182 C.3 1 noname 0.0034 7 C3 2.5515 0.4323 -1.0824 C.3 1 noname 0.0205 8 C4 -0.3811 0.8530 -1.2233 C.3 1 noname -0.0295 9 C5 1.0151 2.9546 -1.4399 C.2 1 noname -0.0163 10 C6 -0.4055 2.4408 0.6989 C.3 1 noname 0.0206 11 C7 3.0973 1.5168 -2.0805 C.3 1 noname 0.0169 12 C8 0.3462 -0.0433 -2.2618 C.3 1 noname -0.0009 13 C9 2.2435 2.7446 -2.2141 C.2 1 noname -0.0522 14 C10 1.4544 0.3507 1.2996 C.2 1 noname -0.0447 15 C11 0.1127 2.2521 2.1470 C.2 1 noname 0.0922 16 C12 0.2911 4.1963 -1.6208 C.2 1 noname 0.0289 17 C13 0.6414 0.8989 2.2284 C.2 1 noname 0.0172 18 C14 2.3787 -1.1872 -2.8611 C.3 1 noname -0.0130 19 C15 2.7125 3.7414 -3.1280 C.2 1 noname -0.0636 20 C16 0.7747 5.1936 -2.4986 C.2 1 noname 0.0182 21 C17 1.9617 4.9490 -3.2335 C.2 1 noname -0.0233 22 C18 0.6079 7.2984 -1.6869 C.3 1 noname 0.0424 23 H1 2.5124 1.8733 0.5368 H 1 noname 0.0371 24 H2 3.4149 -0.1274 -0.7254 H 1 noname 0.0476 25 H3 -1.1980 1.3848 -1.7112 H 1 noname 0.0289 26 H4 -0.7566 0.1738 -0.4579 H 1 noname 0.0289 27 H5 -1.3964 1.9961 0.6068 H 1 noname 0.0359 28 H6 -0.6263 3.4957 0.5365 H 1 noname 0.0359 29 H7 3.2424 1.0666 -3.0625 H 1 noname 0.0332 30 H8 4.0805 1.8669 -1.7661 H 1 noname 0.0332 31 H9 -0.2915 -0.8879 -2.5227 H 1 noname 0.0430 32 H10 0.5567 0.5571 -3.1468 H 1 noname 0.0430 33 H11 1.7996 -0.5699 1.4159 H 1 noname 0.0581 34 H12 0.3902 0.3473 3.0112 H 1 noname 0.0656 35 H13 1.7237 -1.9015 -3.3599 H 1 noname 0.0394 36 H14 2.7019 -0.4302 -3.5757 H 1 noname 0.0394 37 H15 3.2502 -1.7085 -2.4651 H 1 noname 0.0394 38 H16 3.5544 3.5931 -3.6844 H 1 noname 0.0626 39 H17 2.2955 5.6731 -3.8696 H 1 noname 0.0651 40 H18 -1.2203 5.2840 -1.1762 H 1 noname 0.2183 41 H19 0.0750 8.2428 -1.7970 H 1 noname 0.0535 42 H20 0.4549 6.9100 -0.6800 H 1 noname 0.0535 43 H21 1.6725 7.4601 -1.8561 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 40 1 3 2 15 2 4 3 20 1 5 3 22 1 6 4 7 1 7 4 12 1 8 4 18 1 9 5 6 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 14 1 15 6 23 1 16 7 11 1 17 7 24 1 18 8 12 1 19 8 25 1 20 8 26 1 21 9 13 2 22 9 16 1 23 10 15 1 24 10 27 1 25 10 28 1 26 11 13 1 27 11 29 1 28 11 30 1 29 12 31 1 30 12 32 1 31 13 19 1 32 14 17 2 33 14 33 1 34 15 17 1 35 16 20 2 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 21 2 41 19 38 1 42 20 21 1 43 21 39 1 44 22 41 1 45 22 42 1 46 22 43 1 @SUBSTRUCTURE 1 noname 1