@MOLECULE DB04751 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3324 -4.4577 -2.3152 Cl 1 noname -0.0837 2 C1 2.4982 -3.1196 -1.7156 C.2 1 noname -0.0143 3 C2 1.3061 -3.2968 -1.0232 C.2 1 noname -0.0239 4 C3 3.0030 -1.8397 -1.9140 C.2 1 noname -0.0484 5 C4 0.6187 -2.1943 -0.5292 C.2 1 noname -0.0210 6 C5 2.3156 -0.7372 -1.4200 C.2 1 noname -0.0526 7 N1 -0.5306 -2.3652 0.1384 N.3 1 noname 0.0155 8 C6 1.1235 -0.9145 -0.7276 C.2 1 noname -0.0534 9 C7 -1.0095 -1.1721 0.5160 C.2 1 noname 0.0709 10 N2 -1.8587 -0.4554 -0.2833 N.2 1 noname -0.2641 11 C8 -0.6606 -0.5937 1.7605 C.2 1 noname -0.0167 12 C9 -2.3968 0.7662 0.0592 C.2 1 noname 0.0815 13 N3 0.0773 -1.0426 2.7843 N.2 1 noname -0.2274 14 C10 -1.1766 0.6607 2.0899 C.2 1 noname 0.1225 15 N4 -2.0391 1.3307 1.2578 N.2 1 noname -0.2531 16 N5 -3.2523 1.3904 -0.7619 N.3 1 noname -0.0658 17 C11 0.0621 -0.0591 3.7108 C.2 1 noname -0.0429 18 N6 -0.6738 0.9962 3.2943 N.3 1 noname 0.0208 19 C12 -2.5341 2.2243 -1.6433 C.3 1 noname 0.0397 20 C13 -0.8754 2.2090 3.9846 C.3 1 noname -0.0370 21 C14 -3.5109 2.9370 -2.5808 C.3 1 noname -0.0289 22 C15 -1.5618 1.3780 -2.4675 C.3 1 noname 0.0592 23 C16 0.2163 3.2066 3.5924 C.3 1 noname -0.0463 24 C17 -2.2458 2.7825 3.6184 C.3 1 noname -0.0463 25 C18 -4.4832 3.7833 -1.7566 C.3 1 noname -0.0612 26 C19 -2.7315 3.8418 -3.5372 C.3 1 noname -0.0612 27 O1 -2.2892 0.4142 -3.2147 O.3 1 noname -0.3946 28 H1 0.9102 -4.3004 -0.8676 H 1 noname 0.0655 29 H2 3.9378 -1.7007 -2.4570 H 1 noname 0.0638 30 H3 2.7114 0.2664 -1.5756 H 1 noname 0.0623 31 H4 -0.9681 -3.2556 0.3276 H 1 noname 0.1358 32 H5 0.5845 -0.0499 -0.3402 H 1 noname 0.0639 33 H6 -4.2528 1.2571 -0.7235 H 1 noname 0.1316 34 H7 0.5770 -0.1103 4.6702 H 1 noname 0.1016 35 H8 -2.0070 2.9300 -1.0013 H 1 noname 0.0496 36 H9 -0.8193 1.9477 5.0413 H 1 noname 0.0504 37 H10 -4.0693 2.1972 -3.1544 H 1 noname 0.0314 38 H11 -1.0932 2.0266 -3.2076 H 1 noname 0.0580 39 H12 -0.9440 0.8044 -1.7765 H 1 noname 0.0580 40 H13 0.6700 3.6212 4.4926 H 1 noname 0.0249 41 H14 0.9787 2.6977 3.0026 H 1 noname 0.0249 42 H15 -0.2220 4.0117 3.0026 H 1 noname 0.0249 43 H16 -2.7981 3.0137 4.5292 H 1 noname 0.0249 44 H17 -2.1142 3.6922 3.0325 H 1 noname 0.0249 45 H18 -2.8013 2.0503 3.0325 H 1 noname 0.0249 46 H19 -4.2965 3.6208 -0.6951 H 1 noname 0.0234 47 H20 -4.3386 4.8373 -1.9938 H 1 noname 0.0234 48 H21 -5.5072 3.4947 -1.9938 H 1 noname 0.0234 49 H22 -2.1272 4.5434 -2.9623 H 1 noname 0.0234 50 H23 -2.0818 3.2325 -4.1654 H 1 noname 0.0234 51 H24 -3.4304 4.3941 -4.1654 H 1 noname 0.0234 52 H25 -2.7401 -0.1831 -2.6135 H 1 noname 0.2100 @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 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 14 18 1 19 14 15 1 20 19 16 1 21 17 18 1 22 18 20 1 23 19 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 3 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1