@MOLECULE 127477 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.2706 -1.6034 -0.1820 O.2 1 noname -0.2509 2 C1 5.1601 -1.1244 0.1341 C.2 1 noname 0.1315 3 N1 4.6169 -0.0013 -0.4080 N.3 1 noname -0.0966 4 N2 4.3334 -1.6473 1.0591 N.3 1 noname -0.1028 5 C2 3.4240 0.2034 0.1954 C.2 1 noname 0.0661 6 C3 5.1346 0.8219 -1.4747 C.3 1 noname 0.0261 7 C4 3.2821 -0.8243 1.1384 C.2 1 noname 0.0538 8 C5 4.5360 -2.8304 1.7989 C.3 1 noname 0.0008 9 C6 2.4099 1.1634 0.0177 C.2 1 noname 0.0544 10 C7 5.7942 2.1540 -0.9664 C.3 1 noname -0.0232 11 C8 5.8574 0.0535 -2.6315 C.3 1 noname -0.0232 12 C9 2.1852 -0.8764 2.0162 C.2 1 noname 0.0381 13 N3 2.3772 2.0946 -0.9815 N.2 1 noname -0.2155 14 C10 1.3086 1.1044 0.9318 C.2 1 noname 0.0290 15 C11 7.0972 2.5672 -1.7141 C.3 1 noname 0.0073 16 C12 7.3949 0.0712 -2.3980 C.3 1 noname 0.0073 17 N4 1.2538 0.1198 1.8823 N.2 1 noname -0.2296 18 C13 1.3319 2.9707 -1.1375 C.2 1 noname 0.0259 19 C14 0.2480 2.0196 0.8197 C.2 1 noname 0.0050 20 N5 7.9693 1.4336 -2.1633 N.3 1 noname -0.0711 21 C15 1.3431 3.8866 -2.2293 C.2 1 noname 0.0082 22 C16 0.2537 2.9617 -0.2155 C.2 1 noname -0.0006 23 C17 9.2787 1.6423 -2.3570 C.2 1 noname 0.0404 24 C18 2.6233 4.3557 -2.7280 C.2 1 noname 0.0288 25 C19 0.0893 4.3227 -2.8158 C.2 1 noname -0.0243 26 O2 10.0127 0.7023 -2.7315 O.2 1 noname -0.2964 27 C20 9.8480 2.9675 -2.1307 C.3 1 noname 0.0097 28 C21 2.6068 5.2718 -3.8149 C.2 1 noname 0.0918 29 C22 3.8879 4.3949 -2.1523 C.2 1 noname 0.0340 30 C23 0.1323 5.2418 -3.8900 C.2 1 noname 0.0074 31 N6 1.3742 5.6549 -4.3223 N.2 1 noname -0.2349 32 N7 3.8443 5.3308 -4.3255 N.3 1 noname 0.0172 33 N8 4.6866 4.8190 -3.2879 N.2 1 noname -0.2990 34 H1 4.1873 1.1064 -1.9327 H 1 noname 0.0477 35 H2 4.4972 -2.6038 2.8644 H 1 noname 0.0404 36 H3 3.7566 -3.5512 1.5521 H 1 noname 0.0404 37 H4 5.5110 -3.2508 1.5521 H 1 noname 0.0404 38 H5 5.0733 2.9427 -1.1820 H 1 noname 0.0296 39 H6 6.0988 1.9602 0.0621 H 1 noname 0.0296 40 H7 5.5443 -0.9882 -2.5618 H 1 noname 0.0296 41 H8 5.6753 0.6173 -3.5464 H 1 noname 0.0296 42 H9 2.0622 -1.6557 2.7683 H 1 noname 0.0857 43 H10 6.7785 3.0535 -2.6361 H 1 noname 0.0436 44 H11 7.7034 3.1133 -0.9913 H 1 noname 0.0436 45 H12 7.5725 -0.4729 -1.4704 H 1 noname 0.0436 46 H13 7.8520 -0.2709 -3.3265 H 1 noname 0.0436 47 H14 -0.5760 1.9989 1.5329 H 1 noname 0.0646 48 H15 -0.5661 3.6749 -0.3019 H 1 noname 0.0646 49 H16 -0.8740 3.9638 -2.4536 H 1 noname 0.0646 50 H17 9.9268 3.1509 -1.0591 H 1 noname 0.0324 51 H18 10.8388 3.0192 -2.5820 H 1 noname 0.0324 52 H19 9.2034 3.7218 -2.5820 H 1 noname 0.0324 53 H20 4.1677 4.1638 -1.1245 H 1 noname 0.0864 54 H21 -0.7683 5.6218 -4.3722 H 1 noname 0.0840 55 H22 4.0795 5.6705 -5.2472 H 1 noname 0.1771 @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 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 2 34 28 31 2 35 28 32 1 36 29 33 2 37 30 31 1 38 32 33 1 39 6 34 1 40 8 35 1 41 8 36 1 42 8 37 1 43 10 38 1 44 10 39 1 45 11 40 1 46 11 41 1 47 12 42 1 48 15 43 1 49 15 44 1 50 16 45 1 51 16 46 1 52 19 47 1 53 22 48 1 54 25 49 1 55 27 50 1 56 27 51 1 57 27 52 1 58 29 53 1 59 30 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1