@MOLECULE 91800081 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.9155 -0.3331 -1.6002 O.3 1 noname -0.2631 2 O2 4.7762 -3.3424 -0.7142 O.3 1 noname -0.3892 3 O3 -0.4657 -0.7672 -4.4018 O.3 1 noname -0.2019 4 O4 1.8606 -1.3836 -4.2097 O.2 1 noname -0.2546 5 N1 6.8740 -1.4326 -0.6696 N.3 1 noname -0.3093 6 C1 7.7299 -0.4826 0.0393 C.3 1 noname 0.0099 7 C2 5.4740 -1.0459 -0.5027 C.3 1 noname 0.0241 8 C3 4.5784 -2.0401 -1.2446 C.3 1 noname 0.0904 9 C4 9.1950 -0.8873 -0.1354 C.3 1 noname -0.0474 10 C5 7.5168 0.9206 -0.5322 C.3 1 noname -0.0474 11 C6 7.3735 -0.4869 1.5272 C.3 1 noname -0.0474 12 C7 3.1133 -1.6354 -1.0699 C.3 1 noname 0.0806 13 C8 0.6407 -0.2568 -2.4412 C.2 1 noname 0.0340 14 C9 1.6227 0.0240 -1.4461 C.2 1 noname 0.0521 15 C10 -0.7106 0.0833 -2.2765 C.2 1 noname 0.0183 16 C11 -1.4626 -0.3536 -3.4444 C.3 1 noname 0.0827 17 C12 1.1625 0.7045 -0.2766 C.2 1 noname -0.0128 18 C13 -1.1822 0.7671 -1.1195 C.2 1 noname -0.0430 19 C14 0.8172 -0.8721 -3.7491 C.2 1 noname 0.1020 20 C15 -0.2139 1.0741 -0.1167 C.2 1 noname -0.0248 21 H1 5.3222 -0.0462 -0.9098 H 1 noname 0.0455 22 H2 5.2201 -1.0489 0.5573 H 1 noname 0.0455 23 H3 7.1121 -1.4297 -1.6635 H 1 noname 0.1228 24 H4 4.8323 -2.0370 -2.3046 H 1 noname 0.0638 25 H5 8.0115 0.2214 2.0557 H 1 noname 0.0249 26 H6 9.8331 -0.1790 0.3931 H 1 noname 0.0249 27 H7 9.3468 -1.8869 0.2717 H 1 noname 0.0249 28 H8 9.4489 -0.8842 -1.1954 H 1 noname 0.0249 29 H9 8.1548 1.6289 -0.0037 H 1 noname 0.0249 30 H10 6.4730 1.2089 -0.4077 H 1 noname 0.0249 31 H11 7.7707 0.9237 -1.5922 H 1 noname 0.0249 32 H12 6.3297 -0.1986 1.6516 H 1 noname 0.0249 33 H13 7.5253 -1.4866 1.9342 H 1 noname 0.0249 34 H14 2.4752 -2.3437 -1.5984 H 1 noname 0.0599 35 H15 2.8594 -1.6384 -0.0099 H 1 noname 0.0599 36 H16 -2.0857 -1.2071 -3.1769 H 1 noname 0.0625 37 H17 -2.1522 0.4069 -3.8105 H 1 noname 0.0625 38 H18 4.2025 -3.9792 -1.1894 H 1 noname 0.2106 39 H19 1.8285 0.9326 0.4615 H 1 noname 0.0650 40 H20 -2.1633 1.0246 -1.0128 H 1 noname 0.0626 41 H21 -0.5061 1.5649 0.7284 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 14 1 3 8 2 1 4 2 38 1 5 3 16 1 6 3 19 1 7 4 19 2 8 5 6 1 9 5 7 1 10 5 23 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 21 1 16 7 22 1 17 8 12 1 18 8 24 1 19 9 26 1 20 9 27 1 21 9 28 1 22 10 29 1 23 10 30 1 24 10 31 1 25 11 25 1 26 11 32 1 27 11 33 1 28 12 34 1 29 12 35 1 30 13 14 1 31 13 15 2 32 13 19 1 33 14 17 2 34 15 16 1 35 15 18 1 36 16 36 1 37 16 37 1 38 17 20 1 39 17 39 1 40 18 20 2 41 18 40 1 42 20 41 1 @SUBSTRUCTURE 1 noname 1