@MOLECULE 50394179 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5241 5.5208 -2.7983 Cl 1 noname -0.0695 2 C1 4.2929 4.0626 -1.9820 C.2 1 noname 0.0342 3 C2 5.3896 3.3336 -1.5372 C.2 1 noname 0.0475 4 C3 3.0056 3.5903 -1.7541 C.2 1 noname -0.0062 5 S1 6.9918 3.9215 -1.8208 S 1 noname -0.1075 6 C4 5.1991 2.1322 -0.8646 C.2 1 noname 0.0261 7 C5 2.8151 2.3888 -1.0815 C.2 1 noname -0.0157 8 O1 8.0045 2.6968 -1.8717 O.2 1 noname -0.1962 9 O2 7.4105 4.9071 -0.6455 O.2 1 noname -0.1962 10 N1 7.0365 4.7707 -3.3297 N.3 1 noname 0.0051 11 C6 3.9119 1.6598 -0.6368 C.2 1 noname -0.0037 12 C7 8.4248 5.0594 -3.6855 C.3 1 noname 0.0047 13 C8 6.4279 3.9452 -4.3717 C.3 1 noname 0.0047 14 N2 3.7282 0.5016 0.0116 N.3 1 noname 0.0322 15 C9 2.4160 0.2502 0.1140 C.2 1 noname 0.0890 16 N3 1.7271 -0.4540 -0.8331 N.2 1 noname -0.2202 17 N4 1.6658 0.6793 1.1743 N.2 1 noname -0.2331 18 C10 0.3701 -0.7192 -0.7479 C.2 1 noname 0.0290 19 C11 0.3175 0.4689 1.3484 C.2 1 noname 0.0128 20 C12 -0.2680 -1.4771 -1.8010 C.2 1 noname -0.0078 21 C13 -0.4005 -0.2417 0.3757 C.2 1 noname -0.0161 22 C14 0.2533 -1.3731 -3.1382 C.2 1 noname 0.0068 23 C15 -1.4054 -2.3172 -1.4885 C.2 1 noname -0.0061 24 C16 -0.3876 -2.1155 -4.1587 C.2 1 noname 0.0237 25 C17 -2.0266 -3.0321 -2.5278 C.2 1 noname 0.0070 26 N5 -1.4744 -2.8831 -3.7878 N.2 1 noname -0.2392 27 C18 0.0567 -2.0739 -5.4752 C.2 1 noname -0.0295 28 C19 -0.5961 -2.8156 -6.4528 C.2 1 noname -0.0260 29 C20 1.1539 -1.2906 -5.8140 C.2 1 noname -0.0260 30 C21 -0.1518 -2.7740 -7.7692 C.2 1 noname -0.0265 31 C22 1.5982 -1.2490 -7.1304 C.2 1 noname -0.0265 32 C23 0.9453 -1.9907 -8.1080 C.2 1 noname -0.0119 33 N6 1.3737 -1.9506 -9.3771 N.3 1 noname -0.1358 34 C24 0.5046 -2.1185 -10.3831 C.2 1 noname 0.0374 35 O3 0.9042 -2.0811 -11.5670 O.2 1 noname -0.2749 36 N7 -0.7928 -2.3265 -10.1201 N.3 1 noname -0.0607 37 C25 -1.7072 -2.5032 -11.1787 C.3 1 noname -0.0076 38 H1 2.1456 4.1619 -2.1028 H 1 noname 0.0639 39 H2 6.0591 1.5605 -0.5159 H 1 noname 0.0656 40 H3 1.8057 2.0184 -0.9028 H 1 noname 0.0639 41 H4 9.0147 5.1821 -2.7772 H 1 noname 0.0408 42 H5 8.8286 4.2343 -4.2723 H 1 noname 0.0408 43 H6 8.4662 5.9770 -4.2723 H 1 noname 0.0408 44 H7 6.5693 2.8919 -4.1296 H 1 noname 0.0408 45 H8 5.3618 4.1641 -4.4323 H 1 noname 0.0408 46 H9 6.8989 4.1641 -5.3300 H 1 noname 0.0408 47 H10 4.4649 -0.0903 0.3681 H 1 noname 0.1373 48 H11 -0.1728 0.8580 2.2407 H 1 noname 0.0841 49 H12 -1.4720 -0.4093 0.4843 H 1 noname 0.0661 50 H13 1.1138 -0.7465 -3.3727 H 1 noname 0.0652 51 H14 -1.7927 -2.4111 -0.4740 H 1 noname 0.0645 52 H15 -2.8944 -3.6711 -2.3647 H 1 noname 0.0839 53 H16 -1.4565 -3.4299 -6.1871 H 1 noname 0.0630 54 H17 1.6658 -0.7089 -5.0473 H 1 noname 0.0630 55 H18 -0.6637 -3.3557 -8.5358 H 1 noname 0.0639 56 H19 2.4585 -0.6347 -7.3961 H 1 noname 0.0639 57 H20 2.3515 -1.7938 -9.5753 H 1 noname 0.1384 58 H21 -1.0738 -2.3495 -9.1503 H 1 noname 0.1320 59 H22 -1.8587 -3.5683 -11.3541 H 1 noname 0.0397 60 H23 -2.6584 -2.0390 -10.9185 H 1 noname 0.0397 61 H24 -1.3114 -2.0390 -12.0820 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 26 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 7 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 19 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 25 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 33 57 1 61 36 58 1 62 37 59 1 63 37 60 1 64 37 61 1 @SUBSTRUCTURE 1 noname 1