@MOLECULE 90478385 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.1397 4.1989 2.7079 O.3 1 noname -0.2180 2 O2 -6.0808 -0.1749 -5.6673 O.3 1 noname -0.2180 3 O3 2.0894 3.2082 0.9221 O.2 1 noname -0.2548 4 O4 -6.5087 -0.3517 -3.4631 O.2 1 noname -0.2548 5 N1 -1.2453 0.4083 -1.3506 N.3 1 noname -0.3112 6 C1 -1.2797 0.3838 0.1510 C.3 1 noname 0.0071 7 C2 -2.4795 0.8679 -2.1039 C.3 1 noname 0.0071 8 C3 -3.7353 0.0317 -1.6738 C.3 1 noname -0.0370 9 C4 -2.2082 0.9384 -3.6505 C.3 1 noname -0.0370 10 C5 0.0325 -0.2342 0.6893 C.3 1 noname -0.0370 11 C6 -1.7309 1.7913 0.7148 C.3 1 noname -0.0370 12 C7 -4.2669 -0.6283 -4.1086 C.3 1 noname 0.0450 13 C8 0.4686 1.8797 2.1019 C.3 1 noname 0.0450 14 C9 -1.0415 2.2505 2.0119 C.3 1 noname -0.0396 15 C10 1.0709 0.7971 1.1634 C.3 1 noname -0.0396 16 C11 -3.4209 0.5805 -4.5819 C.3 1 noname -0.0396 17 C12 -4.1157 -1.1049 -2.6488 C.3 1 noname -0.0396 18 C13 1.2849 3.1451 1.8766 C.2 1 noname 0.1364 19 C14 -5.6764 -0.3780 -4.3954 C.2 1 noname 0.1364 20 H1 -2.0393 -0.3235 0.4966 H 1 noname 0.0464 21 H2 -2.6718 1.9067 -1.8109 H 1 noname 0.0464 22 H3 -4.5878 0.6981 -1.5423 H 1 noname 0.0282 23 H4 -3.5702 -0.3841 -0.6799 H 1 noname 0.0282 24 H5 -1.8316 1.9281 -3.9086 H 1 noname 0.0282 25 H6 -1.4564 0.1741 -3.8476 H 1 noname 0.0282 26 H7 -0.1967 -0.9202 1.5047 H 1 noname 0.0282 27 H8 0.4756 -0.8710 -0.0763 H 1 noname 0.0282 28 H9 -2.8117 1.7965 0.8562 H 1 noname 0.0282 29 H10 -1.4351 2.5162 -0.0436 H 1 noname 0.0282 30 H11 -0.4349 0.9464 -1.6640 H 1 noname 0.1227 31 H12 -3.9766 -1.4893 -4.7109 H 1 noname 0.0408 32 H13 0.6046 1.5304 3.1338 H 1 noname 0.0408 33 H14 -1.5694 1.8353 2.8704 H 1 noname 0.0275 34 H15 -1.1589 3.3283 2.1243 H 1 noname 0.0275 35 H16 1.5259 1.2789 0.2979 H 1 noname 0.0275 36 H17 1.8981 0.2911 1.6612 H 1 noname 0.0275 37 H18 -4.0643 1.4533 -4.6921 H 1 noname 0.0275 38 H19 -3.0572 0.3932 -5.5922 H 1 noname 0.0275 39 H20 -5.0453 -1.5696 -2.3202 H 1 noname 0.0275 40 H21 -3.2861 -1.8119 -2.6385 H 1 noname 0.0275 41 H22 1.2803 5.1094 2.3739 H 1 noname 0.2213 42 H23 -6.8551 0.3974 -5.8498 H 1 noname 0.2213 @BOND 1 1 18 1 2 1 41 1 3 2 19 1 4 2 42 1 5 3 18 2 6 4 19 2 7 5 6 1 8 5 7 1 9 5 30 1 10 6 10 1 11 6 11 1 12 6 20 1 13 7 8 1 14 7 9 1 15 7 21 1 16 8 17 1 17 8 22 1 18 8 23 1 19 9 16 1 20 9 24 1 21 9 25 1 22 10 15 1 23 10 26 1 24 10 27 1 25 11 14 1 26 11 28 1 27 11 29 1 28 12 16 1 29 12 17 1 30 12 19 1 31 12 31 1 32 13 14 1 33 13 15 1 34 13 18 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 @SUBSTRUCTURE 1 noname 1