@MOLECULE 50303302 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.0101 5.9229 -10.0624 O.2 1 noname -0.2747 2 C1 1.3965 5.1487 -9.1603 C.2 1 noname 0.0382 3 N1 0.7341 4.0073 -8.9278 N.3 1 noname -0.1343 4 N2 2.4732 5.4601 -8.4259 N.3 1 noname -0.0587 5 C2 1.1484 3.1773 -7.9607 C.2 1 noname -0.0033 6 C3 2.7952 6.8114 -8.1845 C.3 1 noname 0.0011 7 C4 2.4969 3.1142 -7.6296 C.2 1 noname -0.0222 8 C5 0.2296 2.3796 -7.2888 C.2 1 noname -0.0222 9 C6 4.0598 6.8891 -7.3268 C.3 1 noname -0.0521 10 C7 2.9266 2.2532 -6.6265 C.2 1 noname -0.0118 11 C8 0.6593 1.5186 -6.2857 C.2 1 noname -0.0118 12 C9 2.0078 1.4554 -5.9545 C.2 1 noname -0.0184 13 C10 2.4375 0.5945 -4.9514 C.2 1 noname 0.0745 14 N3 1.5460 -0.2091 -4.2680 N.2 1 noname -0.2585 15 N4 3.7555 0.5129 -4.6066 N.2 1 noname -0.2430 16 C11 1.8747 -1.0424 -3.2172 C.2 1 noname 0.0576 17 C12 4.1503 -0.3652 -3.6437 C.2 1 noname 0.1130 18 N5 0.8614 -1.5846 -2.4221 N.3 1 noname -0.0865 19 C13 3.2670 -1.1791 -2.9444 C.2 1 noname -0.0170 20 N6 5.3768 -0.5868 -3.1559 N.3 1 noname 0.0463 21 C14 -0.3349 -0.7643 -2.1425 C.3 1 noname 0.0310 22 C15 1.0821 -2.9024 -1.8207 C.3 1 noname 0.0310 23 C16 4.0384 -1.8894 -2.0186 C.2 1 noname 0.0332 24 N7 5.3017 -1.4767 -2.2110 N.2 1 noname -0.2893 25 C17 6.5592 0.0429 -3.5956 C.3 1 noname -0.0146 26 C18 -1.1490 -1.2915 -0.9048 C.3 1 noname 0.0713 27 C19 0.2088 -3.1242 -0.5359 C.3 1 noname 0.0713 28 C20 6.7900 1.3188 -2.7833 C.3 1 noname -0.0473 29 O2 -0.1965 -1.8522 0.0312 O.3 1 noname -0.3721 30 C21 -2.0246 -2.5152 -1.2583 C.3 1 noname -0.0229 31 C22 -1.1397 -3.7364 -0.9223 C.3 1 noname -0.0229 32 H1 -0.0774 3.7726 -9.4813 H 1 noname 0.1384 33 H2 3.0270 4.6969 -8.0640 H 1 noname 0.1323 34 H3 3.0222 7.2332 -9.1636 H 1 noname 0.0430 35 H4 1.9638 7.2062 -7.6006 H 1 noname 0.0430 36 H5 3.2174 3.7398 -8.1565 H 1 noname 0.0639 37 H6 -0.8279 2.4291 -7.5485 H 1 noname 0.0639 38 H7 3.7851 6.8722 -6.2722 H 1 noname 0.0243 39 H8 4.7021 6.0369 -7.5487 H 1 noname 0.0243 40 H9 4.5930 7.8135 -7.5487 H 1 noname 0.0243 41 H10 3.9840 2.2037 -6.3668 H 1 noname 0.0630 42 H11 -0.0612 0.8930 -5.7588 H 1 noname 0.0630 43 H12 0.0536 0.2195 -1.8793 H 1 noname 0.0462 44 H13 -0.9690 -0.8826 -3.0212 H 1 noname 0.0462 45 H14 0.7423 -3.6141 -2.5731 H 1 noname 0.0462 46 H15 2.1264 -2.8964 -1.5084 H 1 noname 0.0462 47 H16 3.7152 -2.6270 -1.2841 H 1 noname 0.0865 48 H17 7.3621 -0.6570 -3.3643 H 1 noname 0.0487 49 H18 6.3665 0.3287 -4.6297 H 1 noname 0.0487 50 H19 -1.7290 -0.4730 -0.4784 H 1 noname 0.0616 51 H20 0.7853 -3.7014 0.1870 H 1 noname 0.0616 52 H21 6.7477 1.0849 -1.7196 H 1 noname 0.0247 53 H22 7.7691 1.7318 -3.0259 H 1 noname 0.0247 54 H23 6.0175 2.0486 -3.0259 H 1 noname 0.0247 55 H24 -2.8762 -2.5236 -0.5780 H 1 noname 0.0294 56 H25 -2.1879 -2.5084 -2.3359 H 1 noname 0.0294 57 H26 -0.9944 -4.3103 -1.8376 H 1 noname 0.0294 58 H27 -1.5520 -4.2189 -0.0362 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 30 31 1 36 3 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 9 38 1 43 9 39 1 44 9 40 1 45 10 41 1 46 11 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1