@MOLECULE 109374138 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8754 -2.1609 3.4968 O.2 1 noname -0.2926 2 N1 0.4934 -4.5197 0.6313 N.3 1 noname -0.2978 3 N2 0.7865 -0.7492 -3.7725 N.3 1 noname -0.0863 4 N3 0.1709 -3.0581 3.9534 N.3 1 noname -0.0680 5 C1 0.4903 -3.0120 0.3296 C.3 1 noname 0.0390 6 C2 -0.9214 -2.5988 0.0463 C.2 1 noname -0.0338 7 C3 1.6403 -2.4987 -0.6410 C.3 1 noname 0.0279 8 C4 -1.5516 -3.8891 2.0604 C.3 1 noname 0.0643 9 C5 -0.6972 -5.0051 1.4547 C.3 1 noname 0.0132 10 C6 1.1154 -1.8053 -1.8301 C.2 1 noname -0.0316 11 C7 -1.2645 -1.8924 -1.1118 C.2 1 noname -0.0209 12 C8 -0.2376 -1.5615 -2.0027 C.2 1 noname -0.0232 13 C9 -1.8738 -3.0390 0.9147 C.2 1 noname -0.0507 14 C10 -0.4176 -0.9329 -3.2207 C.2 1 noname -0.0867 15 C11 0.5657 -5.4154 -0.5702 C.3 1 noname -0.0127 16 C12 1.7378 -1.2595 -2.9532 C.2 1 noname -0.1250 17 C13 -1.0424 -3.0677 3.2165 C.2 1 noname 0.0459 18 C14 -2.5798 -1.5076 -1.5290 C.2 1 noname -0.0415 19 C15 -1.7291 -0.6072 -3.6454 C.2 1 noname -0.0440 20 C16 -2.7997 -0.8949 -2.7795 C.2 1 noname -0.0472 21 C17 0.6047 -1.7625 4.4915 C.3 1 noname 0.0029 22 C18 1.2394 -4.0552 4.1691 C.3 1 noname 0.0029 23 C19 0.1954 -1.4646 5.9416 C.3 1 noname -0.0519 24 C20 1.2095 -5.5763 3.9826 C.3 1 noname -0.0519 25 H1 0.7605 -2.5142 1.2647 H 1 noname 0.0521 26 H2 2.2682 -3.3200 -0.9636 H 1 noname 0.0336 27 H3 2.3206 -1.8200 -0.1165 H 1 noname 0.0336 28 H4 -2.4660 -4.3858 2.4118 H 1 noname 0.0454 29 H5 -1.3714 -5.6584 0.8517 H 1 noname 0.0441 30 H6 -0.4679 -5.7128 2.2281 H 1 noname 0.0441 31 H7 -2.8327 -2.8545 0.7825 H 1 noname 0.0588 32 H8 0.5805 -6.4586 -0.2332 H 1 noname 0.0394 33 H9 -0.3192 -5.2721 -1.2037 H 1 noname 0.0394 34 H10 1.4540 -5.2882 -1.1704 H 1 noname 0.0394 35 H11 2.7436 -1.2394 -3.1307 H 1 noname 0.0792 36 H12 -3.3966 -1.6797 -0.9464 H 1 noname 0.0629 37 H13 0.9594 -0.3088 -4.6199 H 1 noname 0.1522 38 H14 -1.8906 -0.1704 -4.5518 H 1 noname 0.0642 39 H15 -3.7605 -0.6609 -3.0534 H 1 noname 0.0623 40 H16 0.2969 -0.9472 3.8365 H 1 noname 0.0432 41 H17 1.6981 -1.6749 4.5026 H 1 noname 0.0432 42 H18 1.6035 -3.9451 5.2094 H 1 noname 0.0432 43 H19 2.0494 -3.7272 3.5146 H 1 noname 0.0432 44 H20 0.6036 -0.4873 6.2160 H 1 noname 0.0243 45 H21 -0.8880 -1.4429 6.0402 H 1 noname 0.0243 46 H22 0.6135 -2.2125 6.6190 H 1 noname 0.0243 47 H23 2.1199 -6.0211 4.4027 H 1 noname 0.0243 48 H24 0.3267 -6.0449 4.4441 H 1 noname 0.0243 49 H25 1.3337 -5.8159 2.9246 H 1 noname 0.0243 @BOND 1 1 17 2 2 2 5 1 3 2 9 1 4 2 15 1 5 3 14 1 6 3 16 1 7 3 37 1 8 4 17 1 9 4 21 1 10 4 22 1 11 5 6 1 12 5 7 1 13 5 25 1 14 6 11 1 15 6 13 2 16 7 10 1 17 7 26 1 18 7 27 1 19 8 9 1 20 8 13 1 21 8 17 1 22 8 28 1 23 9 29 1 24 9 30 1 25 10 12 1 26 10 16 2 27 11 12 2 28 11 18 1 29 12 14 1 30 13 31 1 31 14 19 2 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 18 20 2 37 18 36 1 38 19 20 1 39 19 38 1 40 20 39 1 41 21 23 1 42 21 40 1 43 21 41 1 44 22 24 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 @SUBSTRUCTURE 1 noname 1