@MOLECULE 100627 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9872 1.5435 3.9449 Cl 1 noname -0.0805 2 C1 3.4267 1.1754 3.4202 C.2 1 noname 0.0058 3 C2 2.4332 0.7935 4.3675 C.2 1 noname -0.0078 4 C3 3.1112 1.2484 2.0343 C.2 1 noname -0.0205 5 C4 1.1009 0.4300 3.9436 C.2 1 noname 0.0082 6 C5 1.8148 0.9358 1.5489 C.2 1 noname -0.0076 7 N1 0.0927 -0.0275 4.8216 N.3 1 noname 0.0627 8 C6 0.8479 0.5159 2.5060 C.2 1 noname -0.0077 9 C7 0.2119 -0.1622 6.2296 C.2 1 noname -0.0433 10 C8 -1.1181 -0.4114 4.2664 C.2 1 noname -0.0260 11 C9 -0.4072 0.1380 2.0107 C.2 1 noname 0.0723 12 C10 -0.7764 0.3579 7.1606 C.2 1 noname -0.0523 13 C11 1.3423 -0.8804 6.7819 C.2 1 noname -0.0523 14 C12 -1.4046 -0.3135 2.8879 C.2 1 noname 0.0370 15 O1 -0.6388 0.2035 0.7841 O.2 1 noname -0.2968 16 C13 -0.6589 0.1423 8.5704 C.2 1 noname -0.0602 17 C14 1.4933 -1.0937 8.1866 C.2 1 noname -0.0602 18 C15 -2.7541 -0.5281 2.3483 C.3 1 noname 0.0330 19 C16 0.4751 -0.5787 9.0523 C.2 1 noname -0.0654 20 N2 -3.4622 0.7576 2.5022 N.3 1 noname -0.0685 21 C17 -4.8414 0.7692 1.9693 C.2 1 noname -0.0344 22 O2 -5.3819 -0.2625 1.5155 O.2 1 noname -0.2917 23 N3 -5.5450 2.0676 2.0030 N.3 1 noname -0.0610 24 C18 -7.0257 1.9714 1.8851 C.3 1 noname 0.0199 25 C19 -4.8313 3.3123 2.4186 C.3 1 noname 0.0199 26 C20 -7.8074 3.2826 2.1878 C.3 1 noname 0.0113 27 C21 -5.5693 4.5733 1.8961 C.3 1 noname 0.0113 28 N4 -7.0291 4.5595 2.2197 N.3 1 noname -0.3037 29 C22 -7.7160 5.5692 1.4160 C.3 1 noname -0.0132 30 H1 2.6946 0.7792 5.4256 H 1 noname 0.0644 31 H2 3.8825 1.5515 1.3263 H 1 noname 0.0638 32 H3 1.5726 1.0147 0.4891 H 1 noname 0.0631 33 H4 -1.8766 -0.8068 4.9420 H 1 noname 0.0634 34 H5 -1.6301 0.9259 6.7908 H 1 noname 0.0629 35 H6 2.1086 -1.2754 6.1148 H 1 noname 0.0629 36 H7 -1.4145 0.5181 9.2602 H 1 noname 0.0622 37 H8 2.3550 -1.6303 8.5838 H 1 noname 0.0622 38 H9 -2.6522 -0.7222 1.2806 H 1 noname 0.0485 39 H10 -3.2506 -1.2563 2.9897 H 1 noname 0.0485 40 H11 0.5672 -0.7428 10.1259 H 1 noname 0.0622 41 H12 -3.0373 1.5642 2.9370 H 1 noname 0.1327 42 H13 -7.2032 1.7438 0.8340 H 1 noname 0.0449 43 H14 -7.3165 1.2560 2.6543 H 1 noname 0.0449 44 H15 -4.8854 3.3360 3.5070 H 1 noname 0.0449 45 H16 -3.8617 3.2783 1.9217 H 1 noname 0.0449 46 H17 -8.5019 3.4136 1.3579 H 1 noname 0.0443 47 H18 -8.1867 3.1753 3.2040 H 1 noname 0.0443 48 H19 -5.1602 5.4253 2.4390 H 1 noname 0.0443 49 H20 -5.5135 4.5426 0.8079 H 1 noname 0.0443 50 H21 -8.2045 6.2873 2.0746 H 1 noname 0.0394 51 H22 -6.9920 6.0872 0.7870 H 1 noname 0.0394 52 H23 -8.4637 5.0860 0.7870 H 1 noname 0.0394 @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 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 10 33 1 37 12 34 1 38 13 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 29 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1