@MOLECULE DB03383 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.7322 9.8857 -0.9688 Cl 1 noname -0.0834 2 C1 10.1089 9.6057 -0.6045 C.2 1 noname -0.0051 3 C2 9.4713 8.4272 -1.1112 C.2 1 noname -0.0059 4 C3 9.4029 10.5483 0.2012 C.2 1 noname -0.0167 5 C4 8.0983 8.2562 -0.7747 C.2 1 noname -0.0153 6 C5 8.0222 10.3584 0.5401 C.2 1 noname -0.0308 7 C6 7.3957 9.1880 0.0231 C.2 1 noname -0.0653 8 C7 7.2171 7.2455 -1.1366 C.2 1 noname 0.0039 9 N1 6.1235 8.7633 0.1470 N.3 1 noname -0.0248 10 C8 6.0054 7.6080 -0.5441 C.2 1 noname -0.0557 11 C9 4.7726 6.8266 -0.7122 C.2 1 noname 0.0166 12 O1 4.5393 6.1302 -1.7237 O.2 1 noname -0.2895 13 N2 3.8362 6.9387 0.4202 N.3 1 noname -0.0640 14 C10 2.6181 6.1780 0.1255 C.3 1 noname 0.0923 15 C11 1.3802 6.8985 0.7474 C.2 1 noname 0.0510 16 C12 2.7210 4.7562 0.6974 C.3 1 noname -0.0034 17 O2 0.5681 6.2614 1.4525 O.2 1 noname -0.2891 18 N3 1.1736 8.3687 0.4898 N.3 1 noname -0.0642 19 C13 3.8639 4.0725 0.0990 C.2 1 noname -0.0565 20 C14 0.2058 9.0301 1.4389 C.3 1 noname 0.0083 21 C15 1.5173 8.9707 -0.8648 C.3 1 noname 0.0083 22 C16 4.1604 2.7645 0.4640 C.2 1 noname -0.0402 23 C17 4.6555 4.7297 -0.8356 C.2 1 noname -0.0402 24 C18 0.1971 10.5884 1.3389 C.3 1 noname -0.0136 25 C19 0.6535 10.1896 -1.2702 C.3 1 noname -0.0136 26 C20 5.2485 2.1136 -0.1057 C.2 1 noname -0.0072 27 C21 5.7436 4.0788 -1.4053 C.2 1 noname -0.0072 28 C22 0.2934 11.1595 -0.1046 C.3 1 noname 0.0566 29 C23 6.0401 2.7708 -1.0404 C.2 1 noname 0.0228 30 O3 -0.9043 11.8541 -0.4198 O.3 1 noname -0.3929 31 F1 7.0585 2.1616 -1.5736 F 1 noname -0.1655 32 H1 10.0037 7.6978 -1.7216 H 1 noname 0.0645 33 H2 9.9289 11.4309 0.5650 H 1 noname 0.0638 34 H3 7.4756 11.0689 1.1602 H 1 noname 0.0643 35 H4 7.4285 6.3675 -1.7468 H 1 noname 0.0651 36 H5 5.3907 9.2272 0.6646 H 1 noname 0.1529 37 H6 4.0038 7.4583 1.2700 H 1 noname 0.1322 38 H7 2.5574 6.1348 -0.9619 H 1 noname 0.0570 39 H8 2.9480 4.8431 1.7599 H 1 noname 0.0337 40 H9 1.8392 4.2045 0.3718 H 1 noname 0.0337 41 H10 -0.7811 8.6933 1.1219 H 1 noname 0.0436 42 H11 0.5709 8.7853 2.4364 H 1 noname 0.0436 43 H12 2.5358 9.3454 -0.7630 H 1 noname 0.0436 44 H13 1.2940 8.1897 -1.5917 H 1 noname 0.0436 45 H14 3.5396 2.2491 1.1969 H 1 noname 0.0626 46 H15 4.4231 5.7555 -1.1218 H 1 noname 0.0626 47 H16 -0.7788 10.9008 1.7107 H 1 noname 0.0306 48 H17 1.1043 10.9200 1.8439 H 1 noname 0.0306 49 H18 1.2722 10.7688 -1.9556 H 1 noname 0.0306 50 H19 -0.2944 9.7731 -1.6111 H 1 noname 0.0306 51 H20 5.4809 1.0879 0.1805 H 1 noname 0.0653 52 H21 6.3644 4.5942 -2.1382 H 1 noname 0.0653 53 H22 1.1008 11.8910 -0.0726 H 1 noname 0.0601 54 H23 -1.3480 12.1114 0.3918 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 2 29 24 28 1 30 25 28 1 31 26 29 2 32 27 29 1 33 28 30 1 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1