@MOLECULE DB03944 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 4.3641 3.2715 3.9786 S.3 1 noname -0.0075 2 C1 3.0868 3.5073 5.0101 C.2 1 noname 0.0904 3 C2 3.5877 3.1372 2.3377 C.3 1 noname 0.0550 4 O1 3.1536 3.4598 6.2574 O.2 1 noname -0.2689 5 N1 1.9728 3.7562 4.3083 N.3 1 noname 0.0728 6 C3 2.2860 2.5666 2.4952 C.2 1 noname 0.0242 7 C4 4.4371 2.2311 1.4442 C.3 1 noname -0.0471 8 N2 1.5524 2.9137 3.4786 N.2 1 noname -0.2593 9 C5 1.8304 1.6535 1.5960 C.2 1 noname -0.0284 10 C6 2.2780 1.7205 0.2381 C.2 1 noname -0.0201 11 C7 0.9119 0.6427 2.0245 C.2 1 noname -0.0244 12 C8 1.7854 0.7374 -0.6693 C.2 1 noname -0.0188 13 C9 0.3975 -0.3164 1.1223 C.2 1 noname -0.0242 14 C10 0.8469 -0.2612 -0.2211 C.2 1 noname -0.0050 15 C11 2.3009 0.6690 -2.0766 C.3 1 noname -0.0250 16 N3 0.4568 -1.2791 -1.0365 N.3 1 noname -0.1298 17 C12 2.0817 -0.6683 -2.8556 C.3 1 noname -0.0354 18 C13 -0.7764 -1.7975 -0.9580 C.2 1 noname 0.0868 19 C14 1.4160 -1.7783 -1.9857 C.3 1 noname 0.0115 20 O2 -1.3854 -1.7988 0.1336 O.2 1 noname -0.2763 21 C15 -1.3783 -2.3337 -2.0904 C.2 1 noname -0.0136 22 C16 -2.6574 -2.8715 -2.0089 C.2 1 noname 0.0264 23 C17 -0.7010 -2.3322 -3.3042 C.2 1 noname -0.0129 24 C18 -3.2593 -3.4077 -3.1413 C.2 1 noname 0.0409 25 C19 -1.3028 -2.8684 -4.4366 C.2 1 noname -0.0064 26 O3 -4.5017 -3.9300 -3.0622 O.3 1 noname -0.2660 27 C20 -2.5820 -3.4062 -4.3551 C.2 1 noname 0.0458 28 C21 -5.4594 -2.9149 -3.3243 C.3 1 noname 0.0424 29 O4 -3.1666 -3.9270 -5.4549 O.3 1 noname -0.2647 30 C22 -2.8494 -5.3078 -5.5507 C.3 1 noname 0.0424 31 H1 3.3737 4.0235 1.7404 H 1 noname 0.0486 32 H2 1.4336 4.6045 4.4078 H 1 noname 0.1599 33 H3 5.0493 1.5781 2.0662 H 1 noname 0.0246 34 H4 3.7843 1.6262 0.8149 H 1 noname 0.0246 35 H5 5.0829 2.8436 0.8149 H 1 noname 0.0246 36 H6 2.9706 2.4940 -0.0938 H 1 noname 0.0633 37 H7 0.5954 0.6023 3.0668 H 1 noname 0.0630 38 H8 -0.3186 -1.0700 1.4501 H 1 noname 0.0639 39 H9 1.7238 1.4241 -2.6104 H 1 noname 0.0317 40 H10 3.3801 0.7809 -1.9723 H 1 noname 0.0317 41 H11 1.3697 -0.4418 -3.6492 H 1 noname 0.0283 42 H12 3.0761 -1.0386 -3.1048 H 1 noname 0.0283 43 H13 2.1984 -2.2206 -1.3691 H 1 noname 0.0440 44 H14 0.8288 -2.4070 -2.6551 H 1 noname 0.0440 45 H15 -3.1885 -2.8727 -1.0571 H 1 noname 0.0659 46 H16 0.3021 -1.9105 -3.3681 H 1 noname 0.0631 47 H17 -0.7717 -2.8672 -5.3884 H 1 noname 0.0651 48 H18 -5.8347 -2.5172 -2.3814 H 1 noname 0.0535 49 H19 -4.9921 -2.1134 -3.8964 H 1 noname 0.0535 50 H20 -6.2867 -3.3349 -3.8964 H 1 noname 0.0535 51 H21 -2.7527 -5.7286 -4.5499 H 1 noname 0.0535 52 H22 -3.6434 -5.8266 -6.0878 H 1 noname 0.0535 53 H23 -1.9086 -5.4281 -6.0878 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 6 9 1 9 6 8 2 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 1 22 18 20 2 23 18 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 27 1 31 26 28 1 32 27 29 1 33 29 30 1 34 3 31 1 35 5 32 1 36 7 33 1 37 7 34 1 38 7 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 22 45 1 49 23 46 1 50 25 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 30 51 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1