@MOLECULE DB03571 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.4514 9.1218 3.5259 Cl 1 noname -0.0822 2 C1 8.4114 7.8190 3.2671 C.2 1 noname -0.0001 3 C2 7.9776 7.0518 4.3420 C.2 1 noname 0.0065 4 C3 7.9883 7.5126 1.9790 C.2 1 noname -0.0155 5 C4 7.1208 5.9783 4.1288 C.2 1 noname -0.0001 6 C5 7.1314 6.4391 1.7658 C.2 1 noname -0.0278 7 Cl2 6.5943 5.0472 5.4334 Cl 1 noname -0.0822 8 C6 6.6977 5.6720 2.8407 C.2 1 noname -0.0155 9 C7 6.6870 6.1174 0.4128 C.3 1 noname 0.0282 10 N1 5.8313 4.9975 0.4531 N.3 1 noname -0.0747 11 C8 5.2990 4.5199 -0.6802 C.2 1 noname 0.0135 12 O1 5.5611 5.0673 -1.7730 O.2 1 noname -0.2959 13 C9 4.4554 3.4159 -0.6405 C.2 1 noname -0.0053 14 C10 3.6726 3.1794 0.4835 C.2 1 noname 0.0083 15 C11 4.3947 2.5483 -1.7248 C.2 1 noname -0.0313 16 C12 2.8290 2.0753 0.5232 C.2 1 noname 0.0110 17 C13 3.5511 1.4443 -1.6852 C.2 1 noname -0.0401 18 N2 2.0744 1.8473 1.6067 N.3 1 noname 0.0599 19 C14 2.7683 1.2078 -0.5612 C.2 1 noname -0.0174 20 N3 1.2646 0.8349 1.7102 N.2 1 noname -0.2136 21 N4 2.0823 2.6192 2.6570 N.2 1 noname -0.2064 22 C15 0.6786 0.9363 2.9149 C.2 1 noname 0.1657 23 C16 1.2731 2.0323 3.5431 C.2 1 noname 0.0825 24 N5 -0.2492 0.1418 3.5327 N.2 1 noname -0.1976 25 C17 0.9532 2.2887 4.8946 C.2 1 noname 0.1203 26 C18 -0.5815 0.4012 4.8398 C.2 1 noname 0.0993 27 O2 1.5142 3.3125 5.5726 O.3 1 noname -0.2369 28 N6 0.0456 1.4476 5.4848 N.2 1 noname -0.2063 29 N7 -1.4949 -0.3456 5.4751 N.3 1 noname -0.0771 30 H1 8.3094 7.2920 5.3521 H 1 noname 0.0653 31 H2 8.3284 8.1142 1.1361 H 1 noname 0.0641 32 H3 6.0257 4.8302 2.6735 H 1 noname 0.0641 33 H4 6.0790 6.9516 0.0629 H 1 noname 0.0483 34 H5 7.5655 5.8080 -0.1534 H 1 noname 0.0483 35 H6 5.5939 4.5261 1.3142 H 1 noname 0.1317 36 H7 3.7203 3.8597 1.3338 H 1 noname 0.0651 37 H8 5.0085 2.7338 -2.6063 H 1 noname 0.0630 38 H9 3.5034 0.7640 -2.5355 H 1 noname 0.0623 39 H10 2.1068 0.3420 -0.5301 H 1 noname 0.0643 40 H11 1.4287 3.1565 6.5160 H 1 noname 0.2199 41 H12 -2.3928 0.0501 5.7145 H 1 noname 0.1273 42 H13 -1.2855 -1.3042 5.7145 H 1 noname 0.1273 @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 9 1 9 6 8 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 21 23 2 25 22 24 1 26 22 23 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 3 30 1 34 4 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 19 39 1 43 27 40 1 44 29 41 1 45 29 42 1 @SUBSTRUCTURE 1 noname 1