@MOLECULE DB06016 60 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7985 -9.0573 -3.9042 Cl 1 noname -0.0707 2 C1 -1.8825 -9.5153 -5.1130 C.2 1 noname 0.0056 3 C2 -2.6720 -10.6912 -4.9444 C.2 1 noname 0.0135 4 C3 -2.0013 -8.7147 -6.3050 C.2 1 noname 0.0061 5 Cl2 -2.5501 -11.6288 -3.5473 Cl 1 noname -0.0727 6 C4 -3.5730 -11.0508 -6.0009 C.2 1 noname -0.0510 7 N1 -1.2331 -7.5699 -6.4562 N.3 1 noname -0.1230 8 C5 -2.9325 -9.1084 -7.3462 C.2 1 noname -0.0566 9 C6 -3.7180 -10.2868 -7.1975 C.2 1 noname -0.0531 10 C7 -1.2677 -6.5388 -5.4200 C.3 1 noname 0.0160 11 C8 -0.4344 -7.3853 -7.6643 C.3 1 noname 0.0160 12 C9 -1.1084 -5.0958 -5.9775 C.3 1 noname 0.0115 13 C10 -0.8408 -6.0464 -8.3453 C.3 1 noname 0.0115 14 N2 -1.5318 -5.0805 -7.4193 N.3 1 noname -0.3007 15 C11 -1.1970 -3.8031 -8.0621 C.3 1 noname -0.0014 16 C12 -1.8867 -2.5258 -7.5353 C.3 1 noname -0.0375 17 C13 -1.1708 -1.2262 -7.9739 C.3 1 noname -0.0401 18 C14 -2.0608 -0.0128 -7.4976 C.3 1 noname -0.0489 19 C15 0.3611 -1.1772 -7.5817 C.3 1 noname -0.0489 20 C16 -1.2817 1.2797 -7.1024 C.3 1 noname -0.0370 21 C17 0.6587 -0.4047 -6.2771 C.3 1 noname -0.0370 22 C18 0.0193 1.0124 -6.2830 C.3 1 noname 0.0153 23 N3 0.9970 1.9678 -6.6286 N.3 1 noname -0.0700 24 C19 1.4979 2.7833 -5.6907 C.2 1 noname -0.0370 25 O1 2.3647 3.6302 -5.9971 O.2 1 noname -0.2924 26 N4 1.0697 2.6909 -4.4243 N.3 1 noname -0.0672 27 C20 1.5968 3.5490 -3.4375 C.3 1 noname -0.0048 28 C21 0.0919 1.7355 -4.0787 C.3 1 noname -0.0048 29 H1 -4.1782 -11.9504 -5.8888 H 1 noname 0.0638 30 H2 -3.0432 -8.5115 -8.2515 H 1 noname 0.0639 31 H3 -4.4121 -10.5958 -7.9790 H 1 noname 0.0623 32 H4 -2.2682 -6.6083 -4.9929 H 1 noname 0.0448 33 H5 -0.3949 -6.7402 -4.7990 H 1 noname 0.0448 34 H6 0.5970 -7.2896 -7.3251 H 1 noname 0.0448 35 H7 -0.7153 -8.1999 -8.3318 H 1 noname 0.0448 36 H8 -1.8145 -4.4591 -5.4445 H 1 noname 0.0444 37 H9 -0.0449 -4.8570 -5.9683 H 1 noname 0.0444 38 H10 0.0869 -5.5522 -8.6340 H 1 noname 0.0444 39 H11 -1.5832 -6.2976 -9.1028 H 1 noname 0.0444 40 H12 -0.1341 -3.6772 -7.8556 H 1 noname 0.0430 41 H13 -1.5416 -3.9288 -9.0886 H 1 noname 0.0430 42 H14 -2.8704 -2.5008 -8.0043 H 1 noname 0.0282 43 H15 -1.8015 -2.5649 -6.4494 H 1 noname 0.0282 44 H16 -1.1093 -1.1953 -9.0617 H 1 noname 0.0303 45 H17 -2.6624 0.2686 -8.3619 H 1 noname 0.0270 46 H18 -2.5468 -0.3458 -6.5805 H 1 noname 0.0270 47 H19 0.6563 -2.2069 -7.3796 H 1 noname 0.0270 48 H20 0.8589 -0.6123 -8.3699 H 1 noname 0.0270 49 H21 -0.9546 1.7274 -8.0408 H 1 noname 0.0282 50 H22 -1.9436 1.8329 -6.4361 H 1 noname 0.0282 51 H23 0.1680 -0.9598 -5.4776 H 1 noname 0.0282 52 H24 1.7381 -0.2546 -6.2533 H 1 noname 0.0282 53 H25 -0.2639 1.1867 -5.2449 H 1 noname 0.0469 54 H26 1.3469 2.0704 -7.5705 H 1 noname 0.1326 55 H27 1.3561 3.1572 -2.4492 H 1 noname 0.0399 56 H28 2.6792 3.6107 -3.5501 H 1 noname 0.0399 57 H29 1.1625 4.5423 -3.5501 H 1 noname 0.0399 58 H30 0.0202 1.6654 -2.9934 H 1 noname 0.0399 59 H31 -0.8721 2.0379 -4.4878 H 1 noname 0.0399 60 H32 0.3719 0.7648 -4.4878 H 1 noname 0.0399 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 17 16 1 19 17 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 26 28 1 31 6 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 23 54 1 57 27 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 28 60 1 @SUBSTRUCTURE 1 noname 1