@MOLECULE DB00845 55 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8402 -1.1529 -6.6757 Cl 1 noname -0.0898 2 C1 2.2871 -0.5943 -5.1831 C.2 1 noname -0.0292 3 C2 1.3151 -1.3072 -4.4910 C.2 1 noname -0.0253 4 C3 2.8034 0.5789 -4.6454 C.2 1 noname -0.0253 5 C4 0.8594 -0.8469 -3.2611 C.2 1 noname -0.0386 6 C5 2.3477 1.0392 -3.4155 C.2 1 noname -0.0386 7 C6 1.3757 0.3263 -2.7234 C.2 1 noname -0.0213 8 N1 0.9364 0.7701 -1.5378 N.3 1 noname 0.0571 9 C7 -0.3191 0.5098 -1.1483 C.2 1 noname -0.0152 10 C8 1.7525 1.4741 -0.7416 C.2 1 noname 0.0125 11 C9 -0.7748 0.9701 0.0815 C.2 1 noname 0.0211 12 C10 -1.1657 -0.2205 -1.9742 C.2 1 noname 0.0137 13 C11 1.2968 1.9344 0.4882 C.2 1 noname 0.0042 14 C12 3.0548 1.7441 -1.1456 C.2 1 noname -0.0390 15 N2 0.0413 1.6742 0.8777 N.2 1 noname -0.2242 16 C13 -2.0771 0.7001 0.4855 C.2 1 noname 0.0122 17 C14 -2.4680 -0.4905 -1.5702 C.2 1 noname 0.0061 18 C15 2.1434 2.6648 1.3141 C.2 1 noname -0.0199 19 C16 3.9014 2.4744 -0.3198 C.2 1 noname -0.0572 20 C17 -2.9237 -0.0302 -0.3403 C.2 1 noname -0.0432 21 N3 -3.2628 -1.1762 -2.3455 N.2 1 noname -0.2557 22 C18 3.4457 2.9348 0.9101 C.2 1 noname -0.0659 23 N4 -4.1791 -0.2905 0.0492 N.3 1 noname -0.0268 24 C19 -2.8120 -1.6315 -3.5621 C.3 1 noname 0.0452 25 C20 -4.2065 -1.4475 0.7245 C.2 1 noname -0.0262 26 C21 -3.9323 -2.3997 -4.2661 C.3 1 noname -0.0429 27 C22 -2.3878 -0.4424 -4.4264 C.3 1 noname -0.0429 28 C23 -5.4082 -1.9282 1.2314 C.2 1 noname -0.0490 29 C24 -3.0331 -2.1671 0.9182 C.2 1 noname -0.0490 30 C25 -5.4366 -3.1284 1.9319 C.2 1 noname -0.0275 31 C26 -3.0615 -3.3674 1.6187 C.2 1 noname -0.0275 32 C27 -4.2632 -3.8480 2.1256 C.2 1 noname -0.0379 33 Cl2 -4.2977 -5.3047 2.9758 Cl 1 noname -0.0909 34 H1 0.9102 -2.2272 -4.9126 H 1 noname 0.0638 35 H2 3.5656 1.1380 -5.1882 H 1 noname 0.0638 36 H3 0.0972 -1.4059 -2.7183 H 1 noname 0.0640 37 H4 2.7526 1.9592 -2.9939 H 1 noname 0.0640 38 H5 -0.8083 -0.5815 -2.9386 H 1 noname 0.0663 39 H6 3.4122 1.3832 -2.1101 H 1 noname 0.0640 40 H7 -2.4345 1.0611 1.4500 H 1 noname 0.0663 41 H8 1.7860 3.0257 2.2785 H 1 noname 0.0645 42 H9 4.9226 2.6862 -0.6366 H 1 noname 0.0623 43 H10 4.1095 3.5074 1.5577 H 1 noname 0.0623 44 H11 -4.9808 0.2949 -0.1374 H 1 noname 0.1342 45 H12 -1.9705 -2.2744 -3.3041 H 1 noname 0.0545 46 H13 -4.5883 -2.8496 -3.5209 H 1 noname 0.0252 47 H14 -4.5067 -1.7145 -4.8895 H 1 noname 0.0252 48 H15 -3.5000 -3.1824 -4.8895 H 1 noname 0.0252 49 H16 -2.0920 0.3868 -3.7836 H 1 noname 0.0252 50 H17 -1.5463 -0.7324 -5.0556 H 1 noname 0.0252 51 H18 -3.2228 -0.1344 -5.0556 H 1 noname 0.0252 52 H19 -6.3283 -1.3639 1.0795 H 1 noname 0.0639 53 H20 -2.0908 -1.7902 0.5207 H 1 noname 0.0639 54 H21 -6.3790 -3.5053 2.3294 H 1 noname 0.0638 55 H22 -2.1414 -3.9317 1.7706 H 1 noname 0.0638 @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 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 13 18 1 19 13 15 1 20 14 19 2 21 16 20 2 22 17 21 2 23 17 20 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 23 25 1 29 24 26 1 30 24 27 1 31 25 28 2 32 25 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 6 37 1 42 12 38 1 43 14 39 1 44 16 40 1 45 18 41 1 46 19 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 26 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1