@MOLECULE 71587368 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4105 3.2738 -0.2047 O.2 1 noname -0.2963 2 O2 0.7429 5.8795 -0.6115 O.3 1 noname -0.2148 3 O3 0.9528 3.6452 -0.4207 O.2 1 noname -0.2506 4 N1 -1.3386 3.2158 0.6537 N.3 1 noname -0.0734 5 C1 0.4130 -2.9691 0.1886 C.3 1 noname -0.0533 6 C2 1.7592 -3.5364 0.6436 C.3 1 noname -0.0533 7 C3 0.3742 -1.4647 0.4643 C.3 1 noname -0.0533 8 C4 1.7981 -5.0408 0.3679 C.3 1 noname -0.0533 9 C5 -0.9720 -0.8974 0.0093 C.3 1 noname -0.0528 10 C6 3.1442 -5.6081 0.8229 C.3 1 noname -0.0533 11 C7 3.1831 -7.1125 0.5472 C.3 1 noname -0.0535 12 C8 -1.0109 0.6070 0.2850 C.3 1 noname -0.0450 13 C9 4.5293 -7.6798 1.0022 C.3 1 noname -0.0561 14 C10 -2.3571 1.1743 -0.1699 C.3 1 noname 0.0212 15 C11 4.5681 -9.1842 0.7265 C.3 1 noname -0.0654 16 C12 -2.3941 2.6099 0.0931 C.2 1 noname 0.0399 17 C13 -1.0626 4.5668 0.3590 C.3 1 noname 0.0888 18 C14 0.2627 4.6724 -0.2443 C.2 1 noname 0.1423 19 H1 -0.3917 -3.4597 0.7362 H 1 noname 0.0266 20 H2 0.2864 -3.1462 -0.8794 H 1 noname 0.0266 21 H3 1.8858 -3.3593 1.7116 H 1 noname 0.0266 22 H4 2.5639 -3.0458 0.0960 H 1 noname 0.0266 23 H5 0.5008 -1.2876 1.5323 H 1 noname 0.0266 24 H6 1.1789 -0.9741 -0.0833 H 1 noname 0.0266 25 H7 0.9933 -5.5314 0.9155 H 1 noname 0.0266 26 H8 1.6714 -5.2179 -0.7001 H 1 noname 0.0266 27 H9 -1.7767 -1.3880 0.5569 H 1 noname 0.0267 28 H10 -1.0987 -1.0745 -1.0587 H 1 noname 0.0267 29 H11 3.2709 -5.4310 1.8909 H 1 noname 0.0266 30 H12 3.9490 -5.1175 0.2753 H 1 noname 0.0266 31 H13 2.3784 -7.6031 1.0948 H 1 noname 0.0266 32 H14 3.0565 -7.2896 -0.5208 H 1 noname 0.0266 33 H15 -0.8842 0.7841 1.3530 H 1 noname 0.0271 34 H16 -0.2062 1.0976 -0.2626 H 1 noname 0.0271 35 H17 4.6559 -7.5027 2.0702 H 1 noname 0.0264 36 H18 5.3340 -7.1891 0.4546 H 1 noname 0.0264 37 H19 -3.1618 0.6836 0.3776 H 1 noname 0.0361 38 H20 -2.4837 0.9972 -1.2380 H 1 noname 0.0361 39 H21 5.5272 -9.5883 1.0506 H 1 noname 0.0230 40 H22 3.7634 -9.6748 1.2741 H 1 noname 0.0230 41 H23 4.4415 -9.3613 -0.3415 H 1 noname 0.0230 42 H24 -0.7644 2.7251 1.2622 H 1 noname 0.1315 43 H25 -1.8101 4.9468 -0.3374 H 1 noname 0.0541 44 H26 -1.0912 5.1523 1.2779 H 1 noname 0.0541 45 H27 1.3653 5.9506 -1.3652 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 18 1 3 2 45 1 4 3 18 2 5 4 16 1 6 4 17 1 7 4 42 1 8 5 6 1 9 5 7 1 10 5 19 1 11 5 20 1 12 6 8 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 10 1 19 8 25 1 20 8 26 1 21 9 12 1 22 9 27 1 23 9 28 1 24 10 11 1 25 10 29 1 26 10 30 1 27 11 13 1 28 11 31 1 29 11 32 1 30 12 14 1 31 12 33 1 32 12 34 1 33 13 15 1 34 13 35 1 35 13 36 1 36 14 16 1 37 14 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 15 41 1 42 17 18 1 43 17 43 1 44 17 44 1 @SUBSTRUCTURE 1 noname 1