@MOLECULE 118963 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.1294 -0.2696 -0.0617 O.3 1 noname -0.3514 2 C1 1.7213 0.9502 -0.0118 C.2 1 noname 0.1325 3 C2 -0.2135 -0.0849 0.0419 C.2 1 noname 0.0316 4 N1 0.7862 1.9147 0.1199 N.2 1 noname -0.2006 5 N2 3.0419 1.1660 -0.0829 N.3 1 noname -0.0642 6 C3 -1.3252 -1.0246 0.0281 C.2 1 noname 0.0164 7 C4 -0.4057 1.3061 0.1526 C.2 1 noname 0.0419 8 C5 -1.2005 -2.4538 -0.1030 C.2 1 noname -0.0344 9 C6 -2.6274 -0.4392 0.1641 C.2 1 noname -0.0313 10 C7 -1.7102 1.8464 0.2533 C.2 1 noname -0.0071 11 C8 -0.0270 -2.9931 0.4718 C.2 1 noname -0.0156 12 C9 -2.1118 -3.3741 -0.7317 C.2 1 noname -0.0292 13 C10 -2.8283 0.9710 0.2675 C.2 1 noname -0.0386 14 C11 0.3392 -4.3591 0.4400 C.2 1 noname 0.0106 15 C12 -1.8627 -4.7659 -0.8061 C.2 1 noname -0.0088 16 C13 -0.6286 -5.2258 -0.2128 C.2 1 noname 0.0407 17 C14 1.5802 -4.8775 1.0004 C.2 1 noname -0.0126 18 N3 -0.3447 -6.5631 -0.2649 N.2 1 noname -0.2473 19 C15 2.6398 -4.0599 1.6697 C.2 1 noname -0.0200 20 C16 1.7391 -6.3105 0.8642 C.2 1 noname -0.0200 21 C17 0.7764 -7.1518 0.2360 C.2 1 noname -0.0025 22 C18 3.8517 -4.6450 2.2137 C.2 1 noname -0.0115 23 C19 2.5050 -2.6301 1.8110 C.2 1 noname -0.0115 24 C20 4.8411 -3.8311 2.8506 C.2 1 noname 0.0016 25 C21 3.4704 -1.8109 2.4360 C.2 1 noname 0.0016 26 N4 4.5752 -2.4851 2.9120 N.2 1 noname -0.2520 27 H1 3.6806 0.3841 -0.1097 H 1 noname 0.1278 28 H2 3.3985 2.1106 -0.1097 H 1 noname 0.1278 29 H3 -3.4996 -1.0925 0.1900 H 1 noname 0.0630 30 H4 -1.8522 2.9250 0.3193 H 1 noname 0.0646 31 H5 0.6473 -2.3026 0.9784 H 1 noname 0.0636 32 H6 -3.0353 -2.9989 -1.1728 H 1 noname 0.0629 33 H7 -3.8350 1.3792 0.3572 H 1 noname 0.0623 34 H8 -2.5731 -5.4379 -1.2876 H 1 noname 0.0645 35 H9 2.6379 -6.7846 1.2586 H 1 noname 0.0645 36 H10 0.8959 -8.2310 0.1398 H 1 noname 0.0839 37 H11 4.0227 -5.7191 2.1423 H 1 noname 0.0645 38 H12 1.6154 -2.1364 1.4199 H 1 noname 0.0645 39 H13 5.7656 -4.2231 3.2745 H 1 noname 0.0839 40 H14 3.3696 -0.7309 2.5436 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 13 1 15 11 14 1 16 12 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 20 21 2 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 5 27 1 32 5 28 1 33 9 29 1 34 10 30 1 35 11 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1