@MOLECULE 172201 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.7821 4.2776 1.8704 O.2 1 noname -0.2948 2 C1 1.3464 3.7169 0.9062 C.2 1 noname 0.0160 3 N1 1.9351 4.5127 -0.1774 N.3 1 noname -0.0647 4 C2 1.4304 2.2432 0.8406 C.2 1 noname -0.0078 5 C3 2.1171 5.9409 0.1399 C.3 1 noname 0.0297 6 C4 1.7961 4.1990 -1.6270 C.3 1 noname 0.0297 7 C5 2.5389 1.5518 0.2571 C.2 1 noname -0.0125 8 C6 0.2863 1.5907 1.3741 C.2 1 noname -0.0125 9 C7 3.5813 6.1879 -0.3144 C.3 1 noname 0.0600 10 C8 3.2416 4.4396 -2.1602 C.3 1 noname 0.0600 11 C9 2.4235 0.1390 0.1319 C.2 1 noname -0.0296 12 C10 0.1992 0.1815 1.2359 C.2 1 noname -0.0296 13 O2 3.8715 5.6727 -1.6609 O.3 1 noname -0.3786 14 C11 1.2296 -0.5808 0.5859 C.2 1 noname -0.0227 15 C12 1.0400 -2.0281 0.3787 C.2 1 noname -0.0058 16 C13 0.1881 -2.9106 1.1685 C.2 1 noname 0.0118 17 C14 1.7701 -2.5939 -0.7186 C.2 1 noname -0.0222 18 C15 -0.6067 -2.6012 2.1781 C.1 1 noname -0.0199 19 C16 0.1592 -4.2942 0.8807 C.2 1 noname 0.0201 20 C17 1.7069 -3.9829 -0.9784 C.2 1 noname -0.0098 21 C18 -1.3531 -2.3680 3.0975 C.1 1 noname -0.0287 22 N2 0.9174 -4.7514 -0.1613 N.2 1 noname -0.2609 23 C19 -0.6570 -5.2091 1.6733 C.3 1 noname 0.0381 24 C20 -2.1708 -2.0902 4.1149 C.2 1 noname -0.0258 25 C21 -2.4278 -0.7296 4.4710 C.2 1 noname 0.0129 26 C22 -2.8046 -3.1283 4.8763 C.2 1 noname -0.0244 27 N3 -3.2792 -0.4975 5.5360 N.2 1 noname -0.2633 28 C23 -3.6797 -2.8661 5.9715 C.2 1 noname -0.0315 29 C24 -3.8917 -1.4915 6.2715 C.2 1 noname 0.0172 30 N4 -4.7004 -1.1563 7.2860 N.3 1 noname -0.1209 31 H1 1.4440 6.5092 -0.5020 H 1 noname 0.0459 32 H2 2.0571 6.0478 1.2230 H 1 noname 0.0459 33 H3 1.5593 3.1385 -1.7134 H 1 noname 0.0459 34 H4 1.1299 4.9435 -2.0629 H 1 noname 0.0459 35 H5 3.4326 2.0785 -0.0775 H 1 noname 0.0630 36 H6 -0.5012 2.1544 1.8743 H 1 noname 0.0630 37 H7 3.7113 7.2672 -0.3938 H 1 noname 0.0580 38 H8 4.2221 5.6092 0.3508 H 1 noname 0.0580 39 H9 3.8620 3.6345 -1.7664 H 1 noname 0.0580 40 H10 3.1607 4.5883 -3.2370 H 1 noname 0.0580 41 H11 3.2591 -0.3980 -0.3170 H 1 noname 0.0629 42 H12 -0.6777 -0.3261 1.6376 H 1 noname 0.0629 43 H13 2.3802 -1.9607 -1.3627 H 1 noname 0.0645 44 H14 2.2568 -4.4527 -1.7938 H 1 noname 0.0839 45 H15 -0.4887 -5.0205 2.7336 H 1 noname 0.0296 46 H16 -1.7100 -5.0525 1.4391 H 1 noname 0.0296 47 H17 -0.3818 -6.2375 1.4391 H 1 noname 0.0296 48 H18 -1.9837 0.1133 3.9414 H 1 noname 0.0853 49 H19 -2.6119 -4.1674 4.6095 H 1 noname 0.0637 50 H20 -4.1553 -3.6639 6.5420 H 1 noname 0.0656 51 H21 -4.3212 -1.0300 8.2136 H 1 noname 0.1257 52 H22 -5.6892 -1.0300 7.1232 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 18 21 3 23 19 22 2 24 19 23 1 25 20 22 1 26 21 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 17 43 1 47 20 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1