@MOLECULE DB00831 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.4643 -0.8826 0.9385 S.3 1 noname -0.0976 2 C1 2.1990 -1.0720 1.1097 C.2 1 noname -0.0231 3 C2 0.2107 0.5045 -0.1018 C.2 1 noname -0.0261 4 C3 3.1080 -0.2776 0.3201 C.2 1 noname 0.0041 5 C4 2.6466 -2.1058 1.9912 C.2 1 noname -0.0273 6 C5 1.3206 1.1777 -0.7281 C.2 1 noname -0.0055 7 C6 -1.1445 0.8801 -0.3535 C.2 1 noname -0.0369 8 N1 2.6053 0.5703 -0.7061 N.3 1 noname -0.0074 9 C7 4.5268 -0.4963 0.5287 C.2 1 noname -0.0175 10 C8 4.0444 -2.3429 2.0971 C.2 1 noname -0.0426 11 C9 1.0288 2.3613 -1.5177 C.2 1 noname -0.0515 12 C10 -1.3896 1.9812 -1.2186 C.2 1 noname -0.0769 13 C11 3.3297 0.5531 -1.9739 C.3 1 noname 0.0094 14 C12 4.9763 -1.5288 1.3975 C.2 1 noname -0.0073 15 C13 -0.3182 2.7343 -1.7724 C.2 1 noname -0.0585 16 C14 2.5856 -0.5442 -2.7314 C.3 1 noname -0.0267 17 C15 6.4080 -1.7547 1.5723 C.3 1 noname 0.4161 18 C16 3.3429 -0.9005 -3.9838 C.3 1 noname -0.0004 19 F1 6.8450 -2.6604 0.6405 F 1 noname -0.1661 20 F2 7.0806 -0.5711 1.4097 F 1 noname -0.1661 21 F3 6.6430 -2.2446 2.8311 F 1 noname -0.1661 22 N2 3.0172 -2.2885 -4.3278 N.3 1 noname -0.3006 23 C17 3.2631 -2.3718 -5.7883 C.3 1 noname 0.0111 24 C18 3.6021 -3.3025 -3.3833 C.3 1 noname 0.0111 25 C19 3.9218 -3.7063 -6.2321 C.3 1 noname 0.0108 26 C20 4.9322 -3.9068 -3.8910 C.3 1 noname 0.0108 27 N3 4.8849 -4.3440 -5.3015 N.3 1 noname -0.3037 28 C21 6.2284 -4.2856 -5.8751 C.3 1 noname -0.0132 29 H1 1.9384 -2.6996 2.5691 H 1 noname 0.0635 30 H2 -1.9726 0.3389 0.1041 H 1 noname 0.0635 31 H3 5.2671 0.1250 0.0247 H 1 noname 0.0646 32 H4 4.4061 -3.1590 2.7226 H 1 noname 0.0629 33 H5 1.8308 2.9775 -1.9243 H 1 noname 0.0639 34 H6 -2.4169 2.2528 -1.4616 H 1 noname 0.0623 35 H7 3.1573 1.5084 -2.4696 H 1 noname 0.0439 36 H8 4.3476 0.2196 -1.7721 H 1 noname 0.0439 37 H9 -0.5307 3.6027 -2.3959 H 1 noname 0.0623 38 H10 2.5984 -1.4319 -2.0991 H 1 noname 0.0293 39 H11 1.6355 -0.1191 -3.0548 H 1 noname 0.0293 40 H12 2.9546 -0.2791 -4.7908 H 1 noname 0.0431 41 H13 4.4057 -0.8794 -3.7427 H 1 noname 0.0431 42 H14 2.2730 -2.3433 -6.2434 H 1 noname 0.0443 43 H15 3.9827 -1.5807 -5.9990 H 1 noname 0.0443 44 H16 3.8396 -2.7502 -2.4741 H 1 noname 0.0443 45 H17 2.8821 -4.1202 -3.3520 H 1 noname 0.0443 46 H18 3.1101 -4.4299 -6.3083 H 1 noname 0.0443 47 H19 4.5222 -3.4664 -7.1096 H 1 noname 0.0443 48 H20 5.6700 -3.1048 -3.8690 H 1 noname 0.0443 49 H21 5.1013 -4.8188 -3.3186 H 1 noname 0.0443 50 H22 6.9651 -4.2536 -5.0725 H 1 noname 0.0394 51 H23 6.3995 -5.1690 -6.4903 H 1 noname 0.0394 52 H24 6.3222 -3.3907 -6.4903 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 14 17 1 20 16 18 1 21 17 19 1 22 17 20 1 23 17 21 1 24 18 22 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 5 29 1 33 7 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1