@MOLECULE DB00823 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.6431 -3.5856 -3.5698 O.2 1 noname -0.2538 2 C1 5.0067 -2.9411 -2.7084 C.2 1 noname 0.1440 3 O2 5.6615 -2.1229 -1.8573 O.3 1 noname -0.1934 4 C2 3.5552 -3.0730 -2.6227 C.3 1 noname 0.0221 5 C3 4.9349 -1.3870 -0.8737 C.3 1 noname 0.1432 6 C4 4.9227 -2.3630 0.3467 C.1 1 noname -0.0863 7 C5 3.5812 -0.7633 -1.4109 C.3 1 noname 0.0117 8 C6 5.7848 -0.1681 -0.4241 C.3 1 noname -0.0109 9 C7 4.9134 -3.1087 1.2791 C.1 1 noname -0.1008 10 C8 3.4877 0.4154 -0.3919 C.3 1 noname -0.0290 11 C9 2.3024 -1.6744 -1.3551 C.3 1 noname -0.0435 12 C10 3.6362 -0.2865 -2.9093 C.3 1 noname -0.0556 13 C11 4.8745 1.0713 -0.3008 C.3 1 noname -0.0457 14 C12 2.1462 1.2078 -0.4262 C.3 1 noname -0.0342 15 C13 0.9266 -0.9383 -1.1944 C.3 1 noname -0.0489 16 C14 1.0226 0.1448 -0.0741 C.3 1 noname -0.0316 17 C15 2.1494 2.4273 0.5281 C.3 1 noname -0.0461 18 C16 -0.3816 0.7882 0.2120 C.3 1 noname -0.0170 19 C17 0.7753 3.1114 0.5131 C.3 1 noname -0.0313 20 C18 -0.3170 2.1758 0.7655 C.2 1 noname -0.0638 21 C19 -1.2910 -0.1362 1.0956 C.3 1 noname -0.0436 22 C20 -1.3580 2.7321 1.4162 C.2 1 noname -0.0601 23 C21 -2.6489 0.5142 1.4388 C.3 1 noname -0.0218 24 C22 -2.5877 2.0354 1.7740 C.3 1 noname 0.0857 25 O3 -3.6958 2.6959 1.1806 O.3 1 noname -0.2026 26 C23 -4.3286 3.6845 1.8473 C.2 1 noname 0.1404 27 O4 -5.3041 4.2659 1.3249 O.2 1 noname -0.2548 28 C24 -3.8737 4.0747 3.1787 C.3 1 noname 0.0221 29 H1 3.2541 -3.1004 -1.5755 H 1 noname 0.0336 30 H2 3.0834 -2.2222 -3.1143 H 1 noname 0.0336 31 H3 3.2445 -3.9949 -3.1143 H 1 noname 0.0336 32 H4 6.1507 -0.3892 0.5786 H 1 noname 0.0307 33 H5 6.4907 0.0403 -1.2281 H 1 noname 0.0307 34 H6 4.9169 -4.1382 0.9210 H 1 noname 0.1238 35 H7 3.3377 0.1242 0.6477 H 1 noname 0.0312 36 H8 2.2541 -2.1623 -2.3286 H 1 noname 0.0274 37 H9 2.4145 -2.2723 -0.4507 H 1 noname 0.0274 38 H10 3.6603 -1.1558 -3.5665 H 1 noname 0.0237 39 H11 2.7538 0.3132 -3.1324 H 1 noname 0.0237 40 H12 4.5325 0.3132 -3.0671 H 1 noname 0.0237 41 H13 4.9935 1.4938 0.6970 H 1 noname 0.0271 42 H14 5.0196 1.6996 -1.1795 H 1 noname 0.0271 43 H15 1.9856 1.6699 -1.4003 H 1 noname 0.0309 44 H16 0.7460 -0.4045 -2.1275 H 1 noname 0.0270 45 H17 0.2115 -1.6832 -0.8455 H 1 noname 0.0270 46 H18 1.3173 -0.3433 0.8549 H 1 noname 0.0311 47 H19 2.2904 2.0380 1.5364 H 1 noname 0.0273 48 H20 2.8579 3.1468 0.1176 H 1 noname 0.0273 49 H21 -0.8534 0.9401 -0.7588 H 1 noname 0.0351 50 H22 0.7554 3.8069 1.3522 H 1 noname 0.0312 51 H23 0.6107 3.4759 -0.5009 H 1 noname 0.0312 52 H24 -1.5260 -1.0090 0.4864 H 1 noname 0.0274 53 H25 -0.7725 -0.2589 2.0465 H 1 noname 0.0274 54 H26 -1.2000 3.7823 1.6616 H 1 noname 0.0602 55 H27 -3.2451 0.4354 0.5297 H 1 noname 0.0297 56 H28 -2.9818 0.0230 2.3531 H 1 noname 0.0297 57 H29 -2.6382 2.1732 2.8541 H 1 noname 0.0655 58 H30 -3.6717 3.1815 3.7698 H 1 noname 0.0336 59 H31 -2.9627 4.6669 3.0923 H 1 noname 0.0336 60 H32 -4.6470 4.6669 3.6678 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 3 9 7 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 10 14 1 14 10 13 1 15 11 15 1 16 14 16 1 17 14 17 1 18 16 15 1 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 1 23 19 20 1 24 20 22 2 25 21 23 1 26 22 24 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 4 29 1 33 4 30 1 34 4 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 24 57 1 61 28 58 1 62 28 59 1 63 28 60 1 @SUBSTRUCTURE 1 noname 1