@MOLECULE 86280478 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.8193 5.4435 -2.0191 O.2 1 noname -0.2922 2 O2 0.7384 4.2447 0.5860 O.2 1 noname -0.2821 3 N1 2.4859 3.1882 -0.3429 N.3 1 noname -0.0578 4 N2 0.2891 -0.1923 0.7082 N.3 1 noname 0.0104 5 N3 1.1284 0.7132 0.2937 N.2 1 noname -0.2530 6 N4 5.0197 5.0732 -1.8058 N.3 1 noname -0.0850 7 C1 4.7305 3.5662 0.6119 C.3 1 noname -0.0139 8 C2 3.4629 4.2233 -0.0771 C.3 1 noname 0.0927 9 C3 4.3553 2.8953 1.9756 C.3 1 noname -0.0582 10 C4 5.7070 4.6926 1.0829 C.3 1 noname -0.0582 11 C5 5.3728 2.4771 -0.3469 C.3 1 noname -0.0582 12 C6 3.7560 4.9452 -1.3513 C.2 1 noname 0.0416 13 C7 0.4928 -1.5917 0.5579 C.3 1 noname -0.0212 14 C8 0.6243 1.9456 0.5144 C.2 1 noname 0.0703 15 C9 1.2609 3.1628 0.2265 C.2 1 noname 0.0537 16 C10 0.5674 -1.9788 -0.9253 C.3 1 noname -0.0354 17 C11 -0.7827 0.4055 1.2708 C.2 1 noname -0.0430 18 C12 -0.6038 1.7737 1.1327 C.2 1 noname 0.0230 19 C13 0.7704 -3.4849 -1.0563 C.3 1 noname -0.0520 20 C14 0.8976 -3.8331 -2.5396 C.3 1 noname -0.0561 21 C15 -1.9284 -0.1031 1.9011 C.2 1 noname -0.0322 22 C16 -1.5706 2.6950 1.5806 C.2 1 noname -0.0222 23 C17 -2.9136 0.8042 2.3480 C.2 1 noname -0.0488 24 C18 -2.7360 2.1945 2.1783 C.2 1 noname -0.0508 25 C19 1.0873 -5.3435 -2.6823 C.3 1 noname -0.0654 26 H1 3.0383 4.9695 0.6182 H 1 noname 0.0572 27 H2 6.6930 4.3209 1.3537 H 1 noname 0.0236 28 H3 6.2851 2.0667 0.1141 H 1 noname 0.0236 29 H4 4.6398 1.6639 -0.5166 H 1 noname 0.0236 30 H5 5.6522 2.8281 -1.3477 H 1 noname 0.0236 31 H6 5.2470 2.4546 2.4213 H 1 noname 0.0236 32 H7 3.6116 2.1169 1.8052 H 1 noname 0.0236 33 H8 3.9459 3.6475 2.6500 H 1 noname 0.0236 34 H9 5.2715 5.2194 1.9319 H 1 noname 0.0236 35 H10 5.8547 5.3826 0.2521 H 1 noname 0.0236 36 H11 2.7651 2.4100 -0.8575 H 1 noname 0.1322 37 H12 -0.3262 -2.1312 1.0335 H 1 noname 0.0490 38 H13 1.4510 -1.8895 0.9835 H 1 noname 0.0490 39 H14 -0.3593 -1.6925 -1.4226 H 1 noname 0.0283 40 H15 1.3820 -1.4561 -1.4266 H 1 noname 0.0283 41 H16 -0.0888 -4.0054 -0.6332 H 1 noname 0.0267 42 H17 1.6743 -3.8123 -0.5426 H 1 noname 0.0267 43 H18 -0.0091 -3.5297 -3.0630 H 1 noname 0.0264 44 H19 1.7565 -3.3141 -2.9650 H 1 noname 0.0264 45 H20 -2.0484 -1.1075 2.0390 H 1 noname 0.0643 46 H21 -1.4463 3.7028 1.4719 H 1 noname 0.0630 47 H22 5.7573 4.7457 -1.2404 H 1 noname 0.1271 48 H23 5.2240 5.4650 -2.6667 H 1 noname 0.1271 49 H24 -3.7571 0.4540 2.7949 H 1 noname 0.0623 50 H25 -3.4552 2.8459 2.4907 H 1 noname 0.0622 51 H26 1.1789 -5.6001 -3.7377 H 1 noname 0.0230 52 H27 0.2270 -5.8596 -2.2562 H 1 noname 0.0230 53 H28 1.9913 -5.6476 -2.1547 H 1 noname 0.0230 @BOND 1 1 12 2 2 2 15 2 3 3 8 1 4 3 15 1 5 3 36 1 6 4 5 1 7 4 13 1 8 4 17 1 9 5 14 2 10 6 12 1 11 6 47 1 12 6 48 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 11 1 17 8 12 1 18 8 26 1 19 9 31 1 20 9 32 1 21 9 33 1 22 10 27 1 23 10 34 1 24 10 35 1 25 11 28 1 26 11 29 1 27 11 30 1 28 13 16 1 29 13 37 1 30 13 38 1 31 14 15 1 32 14 18 1 33 16 19 1 34 16 39 1 35 16 40 1 36 17 18 1 37 17 21 2 38 18 22 2 39 19 20 1 40 19 41 1 41 19 42 1 42 20 25 1 43 20 43 1 44 20 44 1 45 21 23 1 46 21 45 1 47 22 24 1 48 22 46 1 49 23 24 2 50 23 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 25 53 1 @SUBSTRUCTURE 1 noname 1