@MOLECULE 50357672 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9369 -0.2751 -2.6778 Cl 1 noname -0.0365 2 C1 6.5780 -0.2955 -2.2874 C.2 1 noname 0.0512 3 N1 7.5201 -0.1637 -3.2734 N.2 1 noname -0.2212 4 C2 6.9844 -0.4486 -0.9422 C.2 1 noname 0.0422 5 C3 8.8615 -0.1699 -3.0056 C.2 1 noname 0.0003 6 N2 6.1121 -0.7261 0.0390 N.3 1 noname 0.0935 7 C4 8.3668 -0.4049 -0.6641 C.2 1 noname -0.0068 8 C5 9.3817 -0.2788 -1.6718 C.2 1 noname -0.0061 9 S1 5.7395 -2.3904 0.2967 S 1 noname -0.0973 10 C6 10.8132 -0.2799 -1.3589 C.2 1 noname -0.0256 11 O1 4.7652 -2.8544 -0.8849 O.2 1 noname -0.1952 12 O2 7.0981 -3.2418 0.1918 O.2 1 noname -0.1952 13 C7 5.0254 -2.6047 1.8833 C.2 1 noname 0.0164 14 C8 11.2684 -0.4537 -0.0143 C.2 1 noname 0.0094 15 C9 11.8118 -0.1035 -2.3906 C.2 1 noname -0.0334 16 C10 5.8064 -2.3079 3.0557 C.2 1 noname 0.0312 17 C11 3.6821 -3.1061 1.9805 C.2 1 noname 0.0312 18 C12 12.6589 -0.4399 0.2501 C.2 1 noname 0.0592 19 C13 13.2062 -0.0750 -2.1527 C.2 1 noname -0.0085 20 C14 5.2277 -2.5252 4.3479 C.2 1 noname 0.0165 21 C15 3.1125 -3.3199 3.2769 C.2 1 noname 0.0165 22 N3 13.1266 -0.6168 1.4905 N.2 1 noname -0.2438 23 C16 13.6058 -0.2454 -0.8026 C.2 1 noname 0.0182 24 C17 3.8957 -3.0267 4.4320 C.2 1 noname 0.0511 25 C18 14.4708 -0.6113 1.7873 C.2 1 noname 0.0481 26 N4 14.9370 -0.2483 -0.4908 N.2 1 noname -0.2346 27 F1 3.3748 -3.2245 5.6076 F 1 noname -0.1621 28 N5 14.9077 -0.6847 3.0602 N.3 1 noname -0.1001 29 C19 15.4163 -0.4292 0.7677 C.2 1 noname 0.0101 30 C20 14.1039 -0.0367 4.0197 C.3 1 noname 0.0143 31 C21 14.7105 0.0353 5.4146 C.3 1 noname 0.0114 32 N6 14.1881 1.2500 6.0690 N.3 1 noname -0.2974 33 C22 14.2735 1.0151 7.5468 C.3 1 noname 0.0219 34 C23 14.7386 2.5538 5.5363 C.3 1 noname 0.0219 35 C24 14.7425 2.2367 8.4288 C.3 1 noname 0.0595 36 C25 15.9426 3.1334 6.3458 C.3 1 noname 0.0595 37 O3 15.6961 3.1524 7.7929 O.3 1 noname -0.3786 38 H1 9.5248 -0.0870 -3.8666 H 1 noname 0.0846 39 H2 5.8047 0.1269 0.4840 H 1 noname 0.1507 40 H3 8.6657 -0.4720 0.3820 H 1 noname 0.0647 41 H4 10.5610 -0.5955 0.8027 H 1 noname 0.0652 42 H5 11.4895 0.0169 -3.4249 H 1 noname 0.0629 43 H6 6.8225 -1.9237 2.9662 H 1 noname 0.0640 44 H7 3.1028 -3.3215 1.0826 H 1 noname 0.0640 45 H8 13.9265 0.0691 -2.9580 H 1 noname 0.0646 46 H9 5.7932 -2.3117 5.2549 H 1 noname 0.0653 47 H10 2.0966 -3.7006 3.3830 H 1 noname 0.0653 48 H11 15.7607 -1.1807 3.2757 H 1 noname 0.1297 49 H12 16.4913 -0.4282 0.9480 H 1 noname 0.0873 50 H13 14.0229 0.9860 3.6515 H 1 noname 0.0445 51 H14 13.2146 -0.6633 4.0883 H 1 noname 0.0445 52 H15 14.3319 -0.8132 5.9844 H 1 noname 0.0444 53 H16 15.7850 0.1798 5.3011 H 1 noname 0.0444 54 H17 13.2466 0.8006 7.8429 H 1 noname 0.0454 55 H18 15.0422 0.2494 7.6515 H 1 noname 0.0454 56 H19 15.1240 2.3137 4.5454 H 1 noname 0.0454 57 H20 13.9240 3.2698 5.6456 H 1 noname 0.0454 58 H21 13.8625 2.8552 8.6057 H 1 noname 0.0579 59 H22 15.2968 1.8238 9.2716 H 1 noname 0.0579 60 H23 16.7803 2.4488 6.2130 H 1 noname 0.0579 61 H24 16.0456 4.1816 6.0651 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 18 23 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 25 28 1 31 25 29 2 32 26 29 1 33 28 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 14 41 1 46 15 42 1 47 16 43 1 48 17 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 28 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 @SUBSTRUCTURE 1 noname 1