@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444002 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0900 -5.8630 -5.5016 Cl 1 noname -0.0642 2 C1 0.7659 -5.2080 -4.0905 C.2 1 noname 0.0349 3 C2 -0.0140 -4.4809 -3.1614 C.2 1 noname 0.0270 4 C3 2.1420 -5.3919 -3.8494 C.2 1 noname -0.0097 5 F1 -1.2931 -4.2779 -3.3394 F 1 noname -0.1617 6 C4 0.5888 -3.9488 -2.0083 C.2 1 noname -0.0008 7 C5 2.7449 -4.8739 -2.6863 C.2 1 noname -0.0240 8 C6 1.9599 -4.1418 -1.7722 C.2 1 noname -0.0392 9 N1 4.0829 -5.0368 -2.5232 N.3 1 noname 0.0049 10 C7 4.7119 -5.4408 -1.3841 C.2 1 noname 0.0442 11 N2 3.9928 -5.8048 -0.2900 N.2 1 noname -0.2405 12 C8 6.1219 -5.4948 -1.3270 C.2 1 noname -0.0127 13 C9 4.5718 -6.2178 0.8600 C.2 1 noname 0.0481 14 C10 6.7029 -5.9267 -0.1099 C.2 1 noname 0.0543 15 C11 6.9659 -5.1267 -2.3970 C.2 1 noname 0.0174 16 N3 5.9198 -6.2717 0.9391 N.2 1 noname -0.2501 17 C12 8.0989 -5.9837 0.0240 C.2 1 noname 0.0349 18 C13 8.3669 -5.1836 -2.2690 C.2 1 noname 0.0245 19 C14 8.9319 -5.5976 -1.0389 C.2 1 noname 0.0519 20 N4 9.0969 -4.7696 -3.3349 N.3 1 noname -0.1258 21 O1 10.2759 -5.6336 -0.8368 O.3 1 noname -0.2606 22 C15 10.1749 -5.3956 -3.8719 C.2 1 noname 0.0399 23 C16 10.9899 -4.4035 -0.6808 C.3 1 noname 0.0898 24 O2 10.6299 -6.4676 -3.4138 O.2 1 noname -0.2744 25 N5 10.7939 -4.8725 -4.9469 N.3 1 noname -0.0575 26 C17 12.4949 -4.6565 -0.6197 C.3 1 noname 0.0736 27 C18 10.7118 -3.7144 0.6602 C.3 1 noname -0.0003 28 C19 10.3698 -3.6774 -5.5849 C.3 1 noname 0.0203 29 O3 12.9878 -3.5174 0.0713 O.3 1 noname -0.3785 30 C20 12.0688 -3.1404 1.0903 C.3 1 noname 0.0494 31 C21 11.2858 -3.3633 -6.7719 C.3 1 noname 0.0699 32 S1 12.9689 -3.0883 -6.1958 S 1 noname 0.0434 33 O4 13.5268 -4.4993 -5.7207 O.2 1 noname -0.1927 34 O5 12.9228 -1.7821 -5.2907 O.2 1 noname -0.1927 35 C22 13.8938 -2.6492 -7.6728 C.3 1 noname 0.0459 36 H1 2.7149 -5.9059 -4.5214 H 1 noname 0.0656 37 H2 0.0328 -3.4138 -1.3402 H 1 noname 0.0654 38 H3 2.3888 -3.7397 -0.9371 H 1 noname 0.0640 39 H4 4.6379 -4.8688 -3.3002 H 1 noname 0.1357 40 H5 3.9978 -6.4817 1.6611 H 1 noname 0.1062 41 H6 6.5608 -4.8106 -3.2800 H 1 noname 0.0648 42 H7 8.5128 -6.2907 0.9041 H 1 noname 0.0673 43 H8 8.7879 -3.9725 -3.7909 H 1 noname 0.1385 44 H9 10.7858 -3.7104 -1.4997 H 1 noname 0.0633 45 H10 11.5729 -5.3374 -5.2949 H 1 noname 0.1324 46 H11 12.7038 -5.5595 -0.0426 H 1 noname 0.0593 47 H12 12.9268 -4.7345 -1.6177 H 1 noname 0.0593 48 H13 10.3717 -4.4434 1.3973 H 1 noname 0.0317 49 H14 9.9687 -2.9254 0.5423 H 1 noname 0.0317 50 H15 10.4088 -2.8452 -4.8788 H 1 noname 0.0446 51 H16 9.3477 -3.7943 -5.9488 H 1 noname 0.0446 52 H17 12.3728 -3.5774 2.0434 H 1 noname 0.0567 53 H18 12.0228 -2.0553 1.1754 H 1 noname 0.0567 54 H19 10.9298 -2.4612 -7.2708 H 1 noname 0.0476 55 H20 11.2748 -4.1933 -7.4798 H 1 noname 0.0476 56 H21 13.4588 -1.7551 -8.1198 H 1 noname 0.0426 57 H22 14.9318 -2.4541 -7.4027 H 1 noname 0.0426 58 H23 13.8508 -3.4732 -8.3858 H 1 noname 0.0426 @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 4 36 1 8 6 8 2 9 6 37 1 10 7 9 1 11 7 8 1 12 8 38 1 13 9 10 1 14 9 39 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 40 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 41 1 26 17 19 1 27 17 42 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 43 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 44 1 39 25 28 1 40 25 45 1 41 26 29 1 42 26 46 1 43 26 47 1 44 27 30 1 45 27 48 1 46 27 49 1 47 28 31 1 48 28 50 1 49 28 51 1 50 29 30 1 51 30 52 1 52 30 53 1 53 31 32 1 54 31 54 1 55 31 55 1 56 32 33 2 57 32 34 2 58 32 35 1 59 35 56 1 60 35 57 1 61 35 58 1 @SUBSTRUCTURE 1 noname 1