@MOLECULE DB00889 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8794 0.6166 -1.9212 O.2 1 noname -0.2826 2 C1 -2.0051 1.1474 -1.2027 C.2 1 noname 0.0517 3 N1 -2.2864 1.7225 0.1313 N.3 1 noname -0.0641 4 C2 -0.6009 1.2626 -1.5961 C.2 1 noname 0.0700 5 C3 -3.6224 1.2716 0.5559 C.3 1 noname 0.0173 6 N2 0.0481 2.4389 -1.6640 N.2 1 noname -0.2542 7 C4 0.2709 0.2681 -2.0308 C.2 1 noname 0.0228 8 C5 -4.4217 2.3074 1.4240 C.3 1 noname -0.0215 9 C6 -3.4264 -0.1465 1.1862 C.3 1 noname -0.0215 10 N3 1.2497 2.2758 -2.1350 N.3 1 noname 0.0087 11 C7 1.4343 0.9795 -2.3992 C.2 1 noname -0.0437 12 C8 0.1719 -1.1486 -2.1796 C.2 1 noname -0.0222 13 C9 -4.7619 1.9082 2.9122 C.3 1 noname 0.0111 14 C10 -3.2801 -0.1342 2.7414 C.3 1 noname 0.0111 15 C11 2.2000 3.2982 -2.3338 C.3 1 noname -0.0286 16 C12 2.5679 0.3327 -2.9758 C.2 1 noname -0.0324 17 C13 1.3036 -1.8080 -2.7482 C.2 1 noname -0.0508 18 N4 -4.6124 0.4246 3.1639 N.3 1 noname -0.3002 19 C14 -3.7972 2.5727 3.9537 C.3 1 noname -0.0374 20 C15 -2.0355 0.6706 3.3348 C.3 1 noname -0.0374 21 C16 2.4747 -1.0780 -3.1458 C.2 1 noname -0.0488 22 C17 -4.8296 0.1468 4.5828 C.3 1 noname -0.0127 23 C18 -2.3073 2.0948 3.9326 C.3 1 noname -0.0503 24 H1 -1.6705 2.3215 0.6623 H 1 noname 0.1317 25 H2 -4.2360 1.2143 -0.3432 H 1 noname 0.0470 26 H3 -3.7630 3.1720 1.5054 H 1 noname 0.0298 27 H4 -5.3874 2.4027 0.9277 H 1 noname 0.0298 28 H5 -4.3460 -0.6938 0.9792 H 1 noname 0.0298 29 H6 -2.4750 -0.5141 0.8018 H 1 noname 0.0298 30 H7 -0.7195 -1.6972 -1.8755 H 1 noname 0.0630 31 H8 -5.8006 2.2081 3.0513 H 1 noname 0.0467 32 H9 -3.1071 -1.1338 3.1402 H 1 noname 0.0467 33 H10 2.5436 3.6678 -1.3676 H 1 noname 0.0453 34 H11 3.0475 2.9027 -2.8937 H 1 noname 0.0453 35 H12 1.7438 4.1145 -2.8937 H 1 noname 0.0453 36 H13 3.4587 0.8872 -3.2710 H 1 noname 0.0643 37 H14 1.2728 -2.8894 -2.8813 H 1 noname 0.0622 38 H15 -3.7629 3.6275 3.6811 H 1 noname 0.0282 39 H16 -4.1793 2.2742 4.9300 H 1 noname 0.0282 40 H17 -1.6858 0.0791 4.1810 H 1 noname 0.0282 41 H18 -1.3760 0.8499 2.4856 H 1 noname 0.0282 42 H19 3.3166 -1.6097 -3.5891 H 1 noname 0.0623 43 H20 -4.8540 -0.9312 4.7423 H 1 noname 0.0394 44 H21 -4.0186 0.5822 5.1665 H 1 noname 0.0394 45 H22 -5.7781 0.5822 4.8972 H 1 noname 0.0394 46 H23 -1.7942 2.7886 3.2667 H 1 noname 0.0268 47 H24 -2.0141 2.0273 4.9803 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 10 11 1 16 11 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 14 20 1 21 14 18 1 22 16 21 2 23 17 21 1 24 18 22 1 25 19 23 1 26 20 23 1 27 3 24 1 28 5 25 1 29 8 26 1 30 8 27 1 31 9 28 1 32 9 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 @SUBSTRUCTURE 1 noname 1