@MOLECULE 100626 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.3664 11.9368 -4.4539 Cl 1 noname -0.0805 2 C1 -5.8538 10.6312 -3.5165 C.2 1 noname 0.0058 3 C2 -6.2102 10.5607 -2.1448 C.2 1 noname -0.0078 4 C3 -5.0670 9.6054 -4.1009 C.2 1 noname -0.0205 5 C4 -5.7564 9.4905 -1.2885 C.2 1 noname 0.0082 6 C5 -4.6396 8.4848 -3.3397 C.2 1 noname -0.0076 7 N1 -5.9966 9.4633 0.1059 N.3 1 noname 0.0627 8 C6 -5.0019 8.4433 -1.9615 C.2 1 noname -0.0077 9 C7 -6.6725 10.4593 0.8763 C.2 1 noname -0.0433 10 C8 -5.5246 8.3596 0.7901 C.2 1 noname -0.0260 11 C9 -4.5629 7.3415 -1.2031 C.2 1 noname 0.0723 12 C10 -7.6128 10.1609 1.9458 C.2 1 noname -0.0523 13 C11 -6.4792 11.8633 0.5742 C.2 1 noname -0.0523 14 C12 -4.8363 7.2970 0.1790 C.2 1 noname 0.0370 15 O1 -3.9353 6.4097 -1.7511 O.2 1 noname -0.2968 16 C13 -8.3928 11.1739 2.5863 C.2 1 noname -0.0602 17 C14 -7.2580 12.9025 1.1649 C.2 1 noname -0.0602 18 C15 -4.4521 6.1469 0.9903 C.3 1 noname 0.0330 19 C16 -8.2080 12.5249 2.1615 C.2 1 noname -0.0654 20 N2 -5.5571 5.2020 0.8961 N.3 1 noname -0.0686 21 C17 -5.2096 4.0380 1.7011 C.2 1 noname -0.0351 22 O2 -4.2937 4.0239 2.5517 O.2 1 noname -0.2919 23 N3 -6.0748 2.8682 1.3898 N.3 1 noname -0.0628 24 C18 -5.8765 1.8018 2.3710 C.3 1 noname 0.0071 25 C19 -7.5459 3.0921 1.3613 C.3 1 noname 0.0071 26 C20 -7.0298 1.9867 3.3574 C.3 1 noname -0.0386 27 C21 -8.2307 2.2817 2.4683 C.3 1 noname -0.0386 28 H1 -6.8473 11.3468 -1.7396 H 1 noname 0.0644 29 H2 -4.7863 9.6793 -5.1516 H 1 noname 0.0638 30 H3 -4.0551 7.6861 -3.7964 H 1 noname 0.0631 31 H4 -5.7040 8.3256 1.8647 H 1 noname 0.0634 32 H5 -7.7387 9.1319 2.2824 H 1 noname 0.0629 33 H6 -5.7053 12.1536 -0.1364 H 1 noname 0.0629 34 H7 -9.1049 10.9243 3.3728 H 1 noname 0.0622 35 H8 -7.1322 13.9434 0.8667 H 1 noname 0.0622 36 H9 -3.5854 5.6857 0.5167 H 1 noname 0.0485 37 H10 -4.3938 6.4806 2.0263 H 1 noname 0.0485 38 H11 -8.8196 13.3029 2.6185 H 1 noname 0.0622 39 H12 -6.4088 5.3306 0.3687 H 1 noname 0.1327 40 H13 -6.0133 0.8541 1.8503 H 1 noname 0.0436 41 H14 -4.9400 2.0091 2.8887 H 1 noname 0.0436 42 H15 -7.6951 4.1459 1.5963 H 1 noname 0.0436 43 H16 -7.8935 2.6916 0.4090 H 1 noname 0.0436 44 H17 -7.2062 1.0315 3.8519 H 1 noname 0.0280 45 H18 -6.8257 2.8781 3.9507 H 1 noname 0.0280 46 H19 -8.9148 2.9342 3.0109 H 1 noname 0.0280 47 H20 -8.5916 1.3437 2.0466 H 1 noname 0.0280 @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 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 10 31 1 35 12 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1