@MOLECULE 172196 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.9190 2.3735 -0.2586 Cl 1 noname -0.0717 2 C1 2.5389 1.5518 0.2571 C.2 1 noname 0.0312 3 C2 1.4304 2.2432 0.8406 C.2 1 noname 0.0216 4 C3 2.4235 0.1390 0.1319 C.2 1 noname 0.0006 5 C4 1.3464 3.7169 0.9062 C.2 1 noname 0.0249 6 C5 0.2863 1.5907 1.3741 C.2 1 noname -0.0048 7 C6 1.2296 -0.5808 0.5859 C.2 1 noname -0.0151 8 O1 0.7821 4.2776 1.8704 O.2 1 noname -0.2929 9 N1 1.9351 4.5127 -0.1774 N.3 1 noname -0.0632 10 C7 0.1992 0.1815 1.2359 C.2 1 noname -0.0294 11 C8 1.0400 -2.0281 0.3787 C.2 1 noname -0.0057 12 C9 2.1171 5.9409 0.1399 C.3 1 noname 0.0297 13 C10 1.7961 4.1990 -1.6270 C.3 1 noname 0.0297 14 C11 0.1881 -2.9106 1.1685 C.2 1 noname 0.0124 15 C12 1.7701 -2.5939 -0.7186 C.2 1 noname -0.0217 16 C13 3.5813 6.1879 -0.3144 C.3 1 noname 0.0600 17 C14 3.2416 4.4396 -2.1602 C.3 1 noname 0.0600 18 C15 -0.6067 -2.6012 2.1781 C.1 1 noname -0.0198 19 C16 0.1592 -4.2942 0.8807 C.2 1 noname 0.0202 20 C17 1.7069 -3.9829 -0.9784 C.2 1 noname -0.0097 21 O2 3.8715 5.6727 -1.6609 O.3 1 noname -0.3786 22 C18 -1.3531 -2.3680 3.0975 C.1 1 noname -0.0287 23 N2 0.9174 -4.7514 -0.1613 N.2 1 noname -0.2604 24 C19 -0.6570 -5.2091 1.6733 C.3 1 noname 0.0381 25 C20 -2.1708 -2.0902 4.1149 C.2 1 noname -0.0258 26 C21 -2.4278 -0.7296 4.4710 C.2 1 noname 0.0129 27 C22 -2.8046 -3.1283 4.8763 C.2 1 noname -0.0244 28 N3 -3.2792 -0.4975 5.5360 N.2 1 noname -0.2633 29 C23 -3.6797 -2.8661 5.9715 C.2 1 noname -0.0315 30 C24 -3.8917 -1.4915 6.2715 C.2 1 noname 0.0172 31 N4 -4.7004 -1.1563 7.2860 N.3 1 noname -0.1209 32 H1 3.2591 -0.3980 -0.3170 H 1 noname 0.0644 33 H2 -0.5012 2.1544 1.8743 H 1 noname 0.0631 34 H3 -0.6777 -0.3261 1.6376 H 1 noname 0.0629 35 H4 1.4440 6.5092 -0.5020 H 1 noname 0.0459 36 H5 2.0571 6.0478 1.2230 H 1 noname 0.0459 37 H6 1.5593 3.1385 -1.7134 H 1 noname 0.0459 38 H7 1.1299 4.9435 -2.0629 H 1 noname 0.0459 39 H8 2.3802 -1.9607 -1.3627 H 1 noname 0.0645 40 H9 3.7113 7.2672 -0.3938 H 1 noname 0.0580 41 H10 4.2221 5.6092 0.3508 H 1 noname 0.0580 42 H11 3.8620 3.6345 -1.7664 H 1 noname 0.0580 43 H12 3.1607 4.5883 -3.2370 H 1 noname 0.0580 44 H13 2.2568 -4.4527 -1.7938 H 1 noname 0.0839 45 H14 -0.4887 -5.0205 2.7336 H 1 noname 0.0296 46 H15 -1.7100 -5.0525 1.4391 H 1 noname 0.0296 47 H16 -0.3818 -6.2375 1.4391 H 1 noname 0.0296 48 H17 -1.9837 0.1133 3.9414 H 1 noname 0.0853 49 H18 -2.6119 -4.1674 4.6095 H 1 noname 0.0637 50 H19 -4.1553 -3.6639 6.5420 H 1 noname 0.0656 51 H20 -4.3212 -1.0300 8.2136 H 1 noname 0.1257 52 H21 -5.6892 -1.0300 7.1232 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 22 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 10 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 20 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 27 49 1 53 29 50 1 54 31 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1