@MOLECULE 245469 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.2148 -1.0431 1.0760 O.2 1 noname -0.2510 2 C1 5.0802 -0.5374 1.2151 C.2 1 noname 0.1303 3 N1 4.5942 0.4780 0.4572 N.3 1 noname -0.1045 4 N2 4.1799 -0.9286 2.1363 N.3 1 noname -0.1055 5 C2 3.3455 0.7306 0.9107 C.2 1 noname 0.0296 6 C3 5.2679 1.1658 -0.6237 C.3 1 noname 0.0260 7 C4 3.1194 -0.1372 1.9831 C.2 1 noname 0.0324 8 C5 4.3297 -1.9689 3.0762 C.3 1 noname 0.0008 9 C6 2.3218 1.6317 0.5336 C.2 1 noname 0.0152 10 C7 5.8529 2.5614 -0.1966 C.3 1 noname -0.0231 11 C8 6.0962 0.2785 -1.6134 C.3 1 noname -0.0231 12 C9 1.9417 -0.0953 2.7460 C.2 1 noname 0.0271 13 C10 1.1403 1.6841 1.3464 C.2 1 noname 0.0414 14 C11 2.3817 2.4516 -0.6054 C.2 1 noname -0.0108 15 C12 7.1863 2.9328 -0.9024 C.3 1 noname 0.0096 16 C13 7.6080 0.3934 -1.2860 C.3 1 noname 0.0096 17 N3 1.0189 0.8315 2.3938 N.2 1 noname -0.2398 18 C14 0.0421 2.5510 1.1310 C.2 1 noname -0.0078 19 C15 1.2952 3.3421 -0.8924 C.2 1 noname -0.0326 20 N4 8.1294 1.7891 -1.1193 N.3 1 noname -0.0285 21 C16 0.1557 3.3831 -0.0037 C.2 1 noname -0.0274 22 C17 1.3427 4.1868 -2.0648 C.2 1 noname -0.0210 23 C18 9.4494 2.0154 -1.1647 C.2 1 noname 0.0503 24 C19 2.5872 4.6957 -2.5747 C.2 1 noname 0.0164 25 C20 0.1546 4.5676 -2.7882 C.2 1 noname -0.0200 26 O2 10.2407 1.0648 -1.3455 O.2 1 noname -0.2522 27 O3 9.9247 3.2701 -1.0152 O.3 1 noname -0.2025 28 N5 2.5781 5.4808 -3.6931 N.2 1 noname -0.2236 29 C21 0.1350 5.3983 -3.9296 C.2 1 noname 0.0071 30 C22 11.3234 3.5099 -1.0633 C.3 1 noname 0.0467 31 C23 1.4225 5.8326 -4.3510 C.2 1 noname 0.0574 32 O4 1.5139 6.6227 -5.4419 O.3 1 noname -0.2446 33 C24 1.6577 5.8148 -6.6007 C.3 1 noname 0.0440 34 H1 4.3923 1.3786 -1.2370 H 1 noname 0.0477 35 H2 4.2707 -1.5589 4.0844 H 1 noname 0.0404 36 H3 3.5362 -2.7028 2.9354 H 1 noname 0.0404 37 H4 5.2980 -2.4491 2.9354 H 1 noname 0.0404 38 H5 5.1291 3.3054 -0.5292 H 1 noname 0.0296 39 H6 6.0971 2.4738 0.8620 H 1 noname 0.0296 40 H7 5.8152 -0.7569 -1.4207 H 1 noname 0.0296 41 H8 5.9613 0.7037 -2.6079 H 1 noname 0.0296 42 H9 1.7497 -0.7624 3.5864 H 1 noname 0.0857 43 H10 3.2555 2.3979 -1.2547 H 1 noname 0.0636 44 H11 6.9186 3.2681 -1.9044 H 1 noname 0.0437 45 H12 7.7135 3.6050 -0.2254 H 1 noname 0.0437 46 H13 7.7427 -0.0722 -0.3098 H 1 noname 0.0437 47 H14 8.1367 0.0009 -2.1547 H 1 noname 0.0437 48 H15 -0.8260 2.5760 1.7896 H 1 noname 0.0645 49 H16 -0.6609 4.0781 -0.1995 H 1 noname 0.0629 50 H17 3.5491 4.4838 -2.1079 H 1 noname 0.0846 51 H18 -0.8102 4.1961 -2.4429 H 1 noname 0.0631 52 H19 -0.7878 5.6781 -4.4378 H 1 noname 0.0667 53 H20 11.7156 3.5772 -0.0486 H 1 noname 0.0536 54 H21 11.8146 2.6912 -1.5892 H 1 noname 0.0536 55 H22 11.5138 4.4455 -1.5892 H 1 noname 0.0536 56 H23 1.6225 4.7630 -6.3171 H 1 noname 0.0535 57 H24 0.8473 6.0307 -7.2970 H 1 noname 0.0535 58 H25 2.6137 6.0307 -7.0777 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 2 28 22 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 18 48 1 53 21 49 1 54 24 50 1 55 25 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 30 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1