@MOLECULE 76965645 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.6680 -2.3591 1.5544 O.3 1 noname -0.3866 2 N1 0.6454 0.0672 -0.5693 N.3 1 noname -0.2968 3 N2 -1.2648 -4.7067 -0.3699 N.2 1 noname -0.2476 4 C1 2.3283 1.8257 0.2923 C.3 1 noname -0.0311 5 C2 1.8958 -0.6157 -0.0010 C.3 1 noname 0.0402 6 C3 2.0598 1.9849 -1.2757 C.3 1 noname -0.0078 7 C4 2.9046 0.4107 0.6192 C.3 1 noname -0.0312 8 C5 0.9721 1.9310 1.0913 C.3 1 noname -0.0369 9 C6 1.0156 0.9152 -1.7525 C.3 1 noname 0.0052 10 C7 -0.0665 0.9490 0.4349 C.3 1 noname -0.0011 11 C8 1.5081 -1.7109 1.0215 C.3 1 noname 0.0953 12 C9 3.2866 1.9253 -2.2127 C.2 1 noname -0.0924 13 C10 0.5704 -2.7693 0.5132 C.2 1 noname -0.0150 14 C11 4.2691 2.8117 -2.0790 C.2 1 noname -0.0973 15 C12 0.0158 -3.6990 1.4497 C.2 1 noname 0.0094 16 C13 0.1221 -2.8341 -0.8530 C.2 1 noname -0.0202 17 C14 -0.9663 -4.6639 0.9739 C.2 1 noname 0.0321 18 C15 0.3021 -3.6271 2.8585 C.2 1 noname -0.0364 19 C16 -0.7777 -3.8150 -1.2859 C.2 1 noname -0.0044 20 C17 -1.6795 -5.4999 1.8814 C.2 1 noname -0.0151 21 C18 -0.4269 -4.4211 3.7620 C.2 1 noname -0.0581 22 C19 -1.4195 -5.3317 3.2696 C.2 1 noname -0.0504 23 H1 3.0141 2.5817 0.6639 H 1 noname 0.0310 24 H2 2.4382 -1.1460 -0.7853 H 1 noname 0.0497 25 H3 1.5994 2.9568 -1.4511 H 1 noname 0.0361 26 H4 2.9428 0.2747 1.7000 H 1 noname 0.0286 27 H5 3.8865 0.2475 0.1750 H 1 noname 0.0286 28 H6 0.5943 2.9518 1.0327 H 1 noname 0.0282 29 H7 1.1717 1.6687 2.1302 H 1 noname 0.0282 30 H8 0.1262 1.4191 -2.1309 H 1 noname 0.0436 31 H9 1.5012 0.3302 -2.5335 H 1 noname 0.0436 32 H10 -0.8410 1.5248 -0.0718 H 1 noname 0.0430 33 H11 -0.4812 0.3623 1.2546 H 1 noname 0.0430 34 H12 1.0370 -1.2150 1.8849 H 1 noname 0.0668 35 H13 3.3414 1.2273 -2.9126 H 1 noname 0.0573 36 H14 3.1722 -2.7775 0.8257 H 1 noname 0.2109 37 H15 4.2143 3.5097 -1.3791 H 1 noname 0.0534 38 H16 5.0553 2.7734 -2.6795 H 1 noname 0.0534 39 H17 0.4691 -2.1476 -1.5229 H 1 noname 0.0642 40 H18 1.0318 -3.0019 3.2007 H 1 noname 0.0629 41 H19 -1.0641 -3.8640 -2.2637 H 1 noname 0.0839 42 H20 -2.3504 -6.1922 1.5482 H 1 noname 0.0645 43 H21 -0.2501 -4.3496 4.7641 H 1 noname 0.0622 44 H22 -1.9592 -5.8792 3.9400 H 1 noname 0.0623 @BOND 1 11 1 1 2 1 36 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 17 1 7 3 19 2 8 4 6 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 7 1 13 5 11 1 14 5 24 1 15 6 9 1 16 6 12 1 17 6 25 1 18 7 26 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 15 1 32 13 16 2 33 14 37 1 34 14 38 1 35 15 17 1 36 15 18 2 37 16 19 1 38 16 39 1 39 17 20 2 40 18 21 1 41 18 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 21 22 2 46 21 43 1 47 22 44 1 @SUBSTRUCTURE 1 noname 1