@MOLECULE 50328591 70 77 1 SMALL USER_CHARGES @ATOM 1 S1 3.1155 4.4477 0.4823 S.3 1 noname -0.0853 2 C1 4.0019 2.9599 0.1317 C.2 1 noname 0.0098 3 C2 3.9798 5.7869 -0.2120 C.2 1 noname -0.0011 4 C3 5.4363 3.0503 0.2735 C.2 1 noname 0.0017 5 C4 3.3185 1.6868 -0.1254 C.2 1 noname -0.0096 6 C5 5.4064 5.8481 -0.2424 C.2 1 noname -0.0009 7 C6 3.1759 6.8739 -0.6539 C.2 1 noname -0.0286 8 S2 6.3993 4.5319 0.3557 S.3 1 noname -0.0885 9 C7 6.1910 1.8590 0.3615 C.2 1 noname -0.0304 10 C8 1.8657 1.4257 -0.3860 C.2 1 noname -0.0334 11 C9 4.1943 0.5553 -0.0370 C.2 1 noname -0.0396 12 C10 6.0642 7.0281 -0.7001 C.2 1 noname -0.0288 13 C11 3.8378 8.0474 -1.1062 C.2 1 noname -0.0511 14 C12 5.5758 0.6035 0.2247 C.2 1 noname -0.0483 15 C13 1.2831 0.1034 -0.5729 C.2 1 noname -0.0117 16 C14 0.9227 2.5026 -0.4065 C.2 1 noname -0.0284 17 C15 5.2612 8.1268 -1.1253 C.2 1 noname -0.0509 18 C16 -0.1334 -0.1430 -0.6315 C.2 1 noname 0.0163 19 C17 -0.4751 2.3768 -0.5455 C.2 1 noname -0.0083 20 C18 -0.8480 -1.4175 -0.6021 C.2 1 noname 0.0143 21 C19 -0.9545 1.0501 -0.6503 C.2 1 noname 0.0401 22 N1 -0.3628 -2.7189 -0.3352 N.3 1 noname -0.1193 23 C20 -2.2824 -1.3505 -0.8076 C.2 1 noname 0.0111 24 N2 -2.3031 0.9924 -0.7541 N.2 1 noname -0.2438 25 C21 -1.1767 -3.8519 -0.3839 C.2 1 noname 0.1011 26 C22 0.9444 -2.9616 0.0057 C.2 1 noname -0.0396 27 C23 -3.0007 -0.1547 -0.8556 C.2 1 noname 0.0094 28 C24 -3.0821 -2.5102 -0.9329 C.2 1 noname 0.0024 29 O1 -0.6769 -4.9643 -0.1095 O.2 1 noname -0.2762 30 C25 -2.5372 -3.7881 -0.7301 C.2 1 noname 0.0509 31 C26 1.7649 -3.6427 -0.9544 C.2 1 noname 0.0024 32 C27 1.4895 -2.4846 1.2539 C.2 1 noname -0.0281 33 C28 3.1533 -3.7194 -0.7320 C.2 1 noname -0.0104 34 C29 2.9023 -2.5402 1.4486 C.2 1 noname -0.0477 35 C30 3.7603 -3.0976 0.4253 C.2 1 noname 0.0054 36 C31 3.9944 -4.4381 -1.6848 C.3 1 noname 0.4176 37 N3 5.1808 -3.1083 0.5427 N.3 1 noname -0.1253 38 F1 3.5905 -5.7464 -1.7547 F 1 noname -0.1660 39 F2 3.8817 -3.8583 -2.9220 F 1 noname -0.1660 40 F3 5.3007 -4.3846 -1.2722 F 1 noname -0.1660 41 C32 5.9561 -2.9660 1.7899 C.3 1 noname 0.0157 42 C33 6.0675 -3.2943 -0.6231 C.3 1 noname 0.0157 43 C34 6.9146 -4.1882 2.0341 C.3 1 noname 0.0084 44 C35 6.7563 -4.7008 -0.5203 C.3 1 noname 0.0084 45 N4 6.9401 -5.1682 0.8994 N.3 1 noname -0.3141 46 H1 2.0878 6.8096 -0.6461 H 1 noname 0.0634 47 H2 7.2655 1.9093 0.5379 H 1 noname 0.0634 48 H3 3.7687 -0.4375 -0.1829 H 1 noname 0.0629 49 H4 7.1522 7.0887 -0.7242 H 1 noname 0.0634 50 H5 3.2457 8.8982 -1.4432 H 1 noname 0.0623 51 H6 6.1577 -0.3133 0.3196 H 1 noname 0.0623 52 H7 1.9479 -0.7543 -0.6752 H 1 noname 0.0636 53 H8 1.3067 3.5178 -0.3065 H 1 noname 0.0629 54 H9 5.7429 9.0417 -1.4703 H 1 noname 0.0623 55 H10 -1.1371 3.2424 -0.5702 H 1 noname 0.0645 56 H11 -4.0840 -0.1175 -0.9701 H 1 noname 0.0846 57 H12 -4.1372 -2.4175 -1.1903 H 1 noname 0.0631 58 H13 -3.1422 -4.6886 -0.8365 H 1 noname 0.0675 59 H14 1.3364 -4.0988 -1.8469 H 1 noname 0.0646 60 H15 0.8440 -2.0882 2.0377 H 1 noname 0.0640 61 H16 3.3253 -2.1575 2.3774 H 1 noname 0.0640 62 H17 6.5824 -2.0875 1.6347 H 1 noname 0.0447 63 H18 5.2127 -2.9714 2.5870 H 1 noname 0.0447 64 H19 5.4138 -3.3040 -1.4953 H 1 noname 0.0447 65 H20 6.8428 -2.5337 -0.5315 H 1 noname 0.0447 66 H21 7.9275 -3.7886 2.0840 H 1 noname 0.0441 67 H22 6.5061 -4.7447 2.8777 H 1 noname 0.0441 68 H23 6.0722 -5.4196 -0.9714 H 1 noname 0.0441 69 H24 7.7654 -4.5862 -0.9162 H 1 noname 0.0441 70 H25 7.0820 -6.1494 1.0926 H 1 noname 0.1223 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 2 11 6 12 1 12 6 8 1 13 7 13 2 14 9 14 2 15 10 15 2 16 10 16 1 17 11 14 1 18 12 17 2 19 13 17 1 20 15 18 1 21 16 19 2 22 18 20 2 23 18 21 1 24 19 21 1 25 20 22 1 26 20 23 1 27 21 24 2 28 22 25 1 29 22 26 1 30 23 27 2 31 23 28 1 32 24 27 1 33 25 29 2 34 25 30 1 35 26 31 2 36 26 32 1 37 28 30 2 38 31 33 1 39 32 34 2 40 33 35 2 41 33 36 1 42 34 35 1 43 35 37 1 44 36 38 1 45 36 39 1 46 36 40 1 47 37 41 1 48 37 42 1 49 41 43 1 50 42 44 1 51 43 45 1 52 44 45 1 53 7 46 1 54 9 47 1 55 11 48 1 56 12 49 1 57 13 50 1 58 14 51 1 59 15 52 1 60 16 53 1 61 17 54 1 62 19 55 1 63 27 56 1 64 28 57 1 65 30 58 1 66 31 59 1 67 32 60 1 68 34 61 1 69 41 62 1 70 41 63 1 71 42 64 1 72 42 65 1 73 43 66 1 74 43 67 1 75 44 68 1 76 44 69 1 77 45 70 1 @SUBSTRUCTURE 1 noname 1