@MOLECULE 100625 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2857 2.3059 -6.6239 Cl 1 noname -0.0805 2 C1 -0.0651 2.0123 -5.6569 C.2 1 noname 0.0058 3 C2 0.0994 1.4941 -4.3420 C.2 1 noname -0.0078 4 C3 -1.3658 2.2817 -6.1536 C.2 1 noname -0.0205 5 C4 -1.0239 1.1834 -3.4991 C.2 1 noname 0.0082 6 C5 -2.5200 2.0614 -5.3530 C.2 1 noname -0.0076 7 N1 -0.8928 0.5591 -2.2334 N.3 1 noname 0.0627 8 C6 -2.3296 1.5321 -4.0433 C.2 1 noname -0.0077 9 C7 0.3286 0.1278 -1.6324 C.2 1 noname -0.0433 10 C8 -2.0521 0.3504 -1.5201 C.2 1 noname -0.0260 11 C9 -3.4690 1.3025 -3.2548 C.2 1 noname 0.0723 12 C10 1.3696 -0.4589 -2.4468 C.2 1 noname -0.0523 13 C11 0.6297 0.2853 -0.2171 C.2 1 noname -0.0523 14 C12 -3.3302 0.7198 -1.9782 C.2 1 noname 0.0370 15 O1 -4.6014 1.6136 -3.6829 O.2 1 noname -0.2968 16 C13 2.6794 -0.7447 -1.9504 C.2 1 noname -0.0602 17 C14 1.9166 -0.0141 0.3271 C.2 1 noname -0.0602 18 C15 -4.4829 0.5301 -1.1080 C.3 1 noname 0.0329 19 C16 2.9201 -0.5063 -0.5644 C.2 1 noname -0.0654 20 N2 -4.6000 1.7611 -0.3397 N.3 1 noname -0.0697 21 C17 -5.8356 1.6063 0.3872 C.2 1 noname -0.0384 22 O2 -6.6561 0.6659 0.3166 O.2 1 noname -0.2931 23 N3 -5.9083 2.7950 1.2212 N.3 1 noname -0.0706 24 C18 -7.0894 2.8232 2.0798 C.3 1 noname 0.0153 25 C19 -7.2315 1.6210 3.0988 C.3 1 noname -0.0365 26 C20 -6.9586 4.2499 2.6842 C.3 1 noname -0.0365 27 C21 -7.6855 2.0445 4.5206 C.3 1 noname -0.0396 28 C22 -6.2814 4.2425 4.0821 C.3 1 noname -0.0396 29 C23 -6.8963 3.2503 5.1209 C.3 1 noname 0.0452 30 C24 -5.8432 2.7529 6.0013 C.2 1 noname 0.1406 31 O3 -5.8336 3.0758 7.2088 O.2 1 noname -0.2533 32 O4 -4.8798 1.9441 5.5112 O.3 1 noname -0.2087 33 C25 -3.8554 1.4603 6.3674 C.3 1 noname 0.0453 34 H1 1.1113 1.3310 -3.9711 H 1 noname 0.0644 35 H2 -1.4804 2.6644 -7.1677 H 1 noname 0.0638 36 H3 -3.5165 2.2906 -5.7304 H 1 noname 0.0631 37 H4 -1.9534 -0.1299 -0.5466 H 1 noname 0.0634 38 H5 1.1561 -0.6981 -3.4886 H 1 noname 0.0629 39 H6 -0.1419 0.6430 0.4646 H 1 noname 0.0629 40 H7 3.4634 -1.1291 -2.6028 H 1 noname 0.0622 41 H8 2.1259 0.1282 1.3873 H 1 noname 0.0622 42 H9 -5.3658 0.4526 -1.7425 H 1 noname 0.0485 43 H10 -4.2410 -0.2718 -0.4105 H 1 noname 0.0485 44 H11 3.9153 -0.7093 -0.1688 H 1 noname 0.0622 45 H12 -3.9658 2.5468 -0.3162 H 1 noname 0.1327 46 H13 -5.2107 3.5252 1.2057 H 1 noname 0.1326 47 H14 -7.9929 2.6718 1.4892 H 1 noname 0.0469 48 H15 -8.0339 0.9911 2.7145 H 1 noname 0.0283 49 H16 -6.2297 1.2107 3.2252 H 1 noname 0.0283 50 H17 -6.2855 4.7980 2.0249 H 1 noname 0.0283 51 H18 -7.9763 4.6066 2.8428 H 1 noname 0.0283 52 H19 -8.7137 2.3886 4.4089 H 1 noname 0.0275 53 H20 -7.4625 1.1936 5.1644 H 1 noname 0.0275 54 H21 -5.2641 3.8918 3.9084 H 1 noname 0.0275 55 H22 -6.4523 5.2383 4.4911 H 1 noname 0.0275 56 H23 -7.5999 3.8196 5.7283 H 1 noname 0.0409 57 H24 -4.1537 1.6011 7.4063 H 1 noname 0.0536 58 H25 -3.6933 0.3994 6.1765 H 1 noname 0.0536 59 H26 -2.9331 2.0089 6.1765 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 24 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 29 27 1 32 28 29 1 33 29 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1