@MOLECULE 50119614 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 2.7343 -3.8663 -11.7555 F 1 noname -0.1465 2 C1 2.5486 -3.3082 -10.5951 C.2 1 noname 0.0784 3 C2 3.4414 -2.3223 -10.0753 C.2 1 noname 0.0791 4 C3 1.4426 -3.6416 -9.7635 C.2 1 noname 0.0232 5 O1 4.5091 -1.9370 -10.8061 O.3 1 noname -0.2346 6 N1 3.2259 -1.7619 -8.8404 N.2 1 noname -0.2145 7 C4 1.2051 -3.0461 -8.4881 C.2 1 noname 0.0044 8 C5 4.1479 -0.8372 -11.6284 C.3 1 noname 0.0441 9 C6 2.1649 -2.0815 -8.0246 C.2 1 noname 0.0029 10 N2 0.0908 -3.4215 -7.7641 N.3 1 noname 0.0211 11 C7 -0.2415 -2.8274 -6.5898 C.2 1 noname 0.0711 12 N3 -0.4037 -1.4883 -6.4765 N.2 1 noname -0.1972 13 C8 -0.1157 -3.4253 -5.3365 C.2 1 noname -0.0950 14 C9 -0.2809 -1.1982 -5.1791 C.2 1 noname -0.0236 15 N4 -0.1348 -2.3700 -4.4955 N.3 1 noname -0.1009 16 C10 0.0444 -4.8050 -5.0138 C.2 1 noname 0.0895 17 C11 -0.3405 0.0885 -4.5670 C.2 1 noname 0.0077 18 C12 -0.0890 -2.4135 -3.1516 C.2 1 noname -0.0826 19 N5 -0.4299 -5.7643 -5.8668 N.2 1 noname -0.2175 20 N6 0.6239 -5.1704 -3.8235 N.2 1 noname -0.2387 21 C13 -0.3525 0.0332 -3.1425 C.2 1 noname -0.0068 22 C14 -0.2624 -1.2110 -2.4164 C.2 1 noname -0.0100 23 C15 -0.3784 -7.0772 -5.5100 C.2 1 noname 0.0978 24 C16 0.6824 -6.4747 -3.4497 C.2 1 noname 0.0700 25 N7 -0.3062 -1.3727 -1.0416 N.3 1 noname -0.1275 26 N8 0.1647 -7.4101 -4.2983 N.2 1 noname -0.2315 27 N9 -0.8507 -8.0260 -6.3298 N.3 1 noname -0.0770 28 C17 1.2816 -6.8650 -2.1769 C.3 1 noname 0.0698 29 C18 0.6660 -0.6725 -0.2165 C.3 1 noname 0.0157 30 C19 -1.2284 -2.3312 -0.4156 C.3 1 noname 0.0157 31 C20 1.2129 -1.5250 0.9690 C.3 1 noname 0.0084 32 C21 -0.3866 -3.4549 0.2620 C.3 1 noname 0.0084 33 N10 0.9284 -2.9894 0.8191 N.3 1 noname -0.3141 34 H1 0.7397 -4.3933 -10.1227 H 1 noname 0.0672 35 H2 3.8697 0.0097 -11.0011 H 1 noname 0.0535 36 H3 4.9938 -0.5607 -12.2577 H 1 noname 0.0535 37 H4 3.3028 -1.1162 -12.2577 H 1 noname 0.0535 38 H5 2.0882 -1.5920 -7.0537 H 1 noname 0.0857 39 H6 -0.5055 -4.1608 -8.1075 H 1 noname 0.1358 40 H7 -0.3735 1.0205 -5.1312 H 1 noname 0.0660 41 H8 0.0812 -3.3809 -2.6791 H 1 noname 0.0813 42 H9 -0.4329 0.9706 -2.5921 H 1 noname 0.0641 43 H10 -1.8118 -7.9938 -6.6388 H 1 noname 0.1273 44 H11 -0.2457 -8.7734 -6.6388 H 1 noname 0.1273 45 H12 1.3137 -7.9524 -2.1087 H 1 noname 0.0312 46 H13 2.2945 -6.4671 -2.1149 H 1 noname 0.0312 47 H14 0.6840 -6.4671 -1.3567 H 1 noname 0.0312 48 H15 1.5037 -0.4784 -0.8864 H 1 noname 0.0447 49 H16 0.1094 0.1592 0.2154 H 1 noname 0.0447 50 H17 -1.7473 -1.7803 0.3688 H 1 noname 0.0447 51 H18 -1.7943 -2.7805 -1.2317 H 1 noname 0.0447 52 H19 2.2992 -1.4395 0.9423 H 1 noname 0.0441 53 H20 0.6635 -1.2154 1.8580 H 1 noname 0.0441 54 H21 -0.9579 -3.7893 1.1279 H 1 noname 0.0441 55 H22 -0.1255 -4.1624 -0.5250 H 1 noname 0.0441 56 H23 1.6261 -3.6656 1.0949 H 1 noname 0.1223 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 25 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 4 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 17 40 1 45 18 41 1 46 21 42 1 47 27 43 1 48 27 44 1 49 28 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1