@MOLECULE 67853902 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 7.6848 5.1651 -3.5390 O.3 1 noname -0.2759 2 N1 2.2637 -0.5373 -0.4800 N.3 1 noname -0.2987 3 N2 3.3534 3.0245 -2.7847 N.3 1 noname -0.0859 4 C1 1.4184 -0.1754 -1.6966 C.3 1 noname 0.0206 5 C2 1.6433 1.3590 -2.0551 C.3 1 noname 0.0278 6 C3 0.8489 1.3214 0.4276 C.3 1 noname -0.0276 7 C4 -0.0908 -0.3932 -1.2589 C.3 1 noname -0.0250 8 C5 1.2568 2.2128 -0.7855 C.3 1 noname -0.0395 9 C6 -0.4041 0.4991 -0.0077 C.3 1 noname -0.0448 10 C7 2.0294 0.3437 0.7134 C.3 1 noname 0.0014 11 C8 3.0483 1.7775 -2.3585 C.2 1 noname -0.1188 12 C9 3.6961 -0.8884 -0.5850 C.3 1 noname 0.0027 13 C10 -0.4430 -1.8495 -0.8950 C.3 1 noname -0.0518 14 C11 4.2431 1.0800 -2.1108 C.2 1 noname -0.0356 15 C12 4.4682 -0.3399 -1.7924 C.3 1 noname 0.0236 16 C13 5.2835 1.9735 -2.3362 C.2 1 noname -0.0415 17 C14 -0.1937 -2.7521 -2.1049 C.3 1 noname -0.0651 18 C15 4.6857 3.1926 -2.7447 C.2 1 noname -0.0838 19 C16 6.6955 1.7823 -2.3537 C.2 1 noname -0.0296 20 C17 5.4705 4.3235 -3.1055 C.2 1 noname -0.0134 21 C18 7.4977 2.8713 -2.8240 C.2 1 noname -0.0208 22 C19 6.8961 4.1363 -3.1621 C.2 1 noname 0.0107 23 C20 8.0632 5.9155 -2.3944 C.3 1 noname 0.0423 24 H1 1.6418 -0.7982 -2.5708 H 1 noname 0.0476 25 H2 0.9678 1.6425 -2.8759 H 1 noname 0.0382 26 H3 0.6312 1.9199 1.3103 H 1 noname 0.0316 27 H4 -0.7573 -0.0956 -2.0713 H 1 noname 0.0319 28 H5 0.4354 2.8842 -1.0355 H 1 noname 0.0277 29 H6 2.1176 2.8287 -0.5254 H 1 noname 0.0277 30 H7 -1.2220 1.1802 -0.2428 H 1 noname 0.0273 31 H8 -0.8014 -0.1450 0.7768 H 1 noname 0.0273 32 H9 1.7886 -0.2734 1.5790 H 1 noname 0.0433 33 H10 2.9232 0.9179 0.9577 H 1 noname 0.0433 34 H11 3.8087 -1.9717 -0.5434 H 1 noname 0.0434 35 H12 4.1583 -0.4547 0.3018 H 1 noname 0.0434 36 H13 -1.4928 -1.9085 -0.6078 H 1 noname 0.0267 37 H14 0.1803 -2.1769 -0.0629 H 1 noname 0.0267 38 H15 4.2498 -0.9482 -2.6701 H 1 noname 0.0330 39 H16 5.5358 -0.5044 -1.6466 H 1 noname 0.0330 40 H17 2.7116 3.6920 -3.0736 H 1 noname 0.1525 41 H18 -0.4427 -3.7816 -1.8476 H 1 noname 0.0230 42 H19 -0.8170 -2.4247 -2.9371 H 1 noname 0.0230 43 H20 0.8561 -2.6931 -2.3921 H 1 noname 0.0230 44 H21 7.1170 0.9065 -2.0443 H 1 noname 0.0630 45 H22 5.0422 5.2253 -3.3143 H 1 noname 0.0670 46 H23 8.5059 2.7503 -2.9207 H 1 noname 0.0650 47 H24 8.6999 6.7462 -2.6987 H 1 noname 0.0535 48 H25 7.1709 6.3029 -1.9026 H 1 noname 0.0535 49 H26 8.6091 5.2734 -1.7032 H 1 noname 0.0535 @BOND 1 1 22 1 2 1 23 1 3 2 4 1 4 2 10 1 5 2 12 1 6 3 11 1 7 3 18 1 8 3 40 1 9 4 5 1 10 4 7 1 11 4 24 1 12 5 8 1 13 5 11 1 14 5 25 1 15 6 8 1 16 6 9 1 17 6 10 1 18 6 26 1 19 7 9 1 20 7 13 1 21 7 27 1 22 8 28 1 23 8 29 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 14 2 29 12 15 1 30 12 34 1 31 12 35 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 15 1 36 14 16 1 37 15 38 1 38 15 39 1 39 16 18 2 40 16 19 1 41 17 41 1 42 17 42 1 43 17 43 1 44 18 20 1 45 19 21 2 46 19 44 1 47 20 22 2 48 20 45 1 49 21 22 1 50 21 46 1 51 23 47 1 52 23 48 1 53 23 49 1 @SUBSTRUCTURE 1 noname 1