@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4175 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.6256 1.8967 4.7011 Cl 1 noname -0.0766 2 C1 3.1175 2.1358 3.9231 C.2 1 noname 0.0158 3 C2 3.3975 1.6678 2.6092 C.2 1 noname 0.0269 4 C3 4.1035 2.8348 4.6452 C.2 1 noname -0.0208 5 C4 2.4115 0.9598 1.8713 C.2 1 noname 0.0579 6 C5 4.6794 1.9158 2.0452 C.2 1 noname 0.0158 7 C6 5.3635 3.0739 4.0802 C.2 1 noname -0.0362 8 C7 2.3064 -0.4550 1.9303 C.2 1 noname 0.1043 9 C8 1.5134 1.6659 1.0603 C.2 1 noname 0.0084 10 Cl2 5.1284 1.4049 0.4873 Cl 1 noname -0.0766 11 C9 5.6494 2.6169 2.7863 C.2 1 noname -0.0208 12 O1 3.1074 -1.0900 2.6564 O.2 1 noname -0.2741 13 N1 1.3414 -1.1270 1.2024 N.3 1 noname -0.1269 14 C10 0.5274 0.9850 0.3183 C.2 1 noname -0.0202 15 C11 0.4483 -0.4299 0.3954 C.2 1 noname 0.0051 16 C12 1.2663 -2.5609 1.2874 C.3 1 noname -0.0003 17 C13 -0.3806 1.6900 -0.4945 C.2 1 noname 0.0105 18 C14 -0.5496 -1.0819 -0.3625 C.2 1 noname -0.0086 19 N2 -1.3207 1.0131 -1.1955 N.2 1 noname -0.2660 20 C15 -1.4337 -0.3369 -1.1584 C.2 1 noname 0.0304 21 N3 -2.3817 -0.9828 -1.8644 N.3 1 noname -0.1085 22 C16 -3.3538 -0.3228 -2.6593 C.3 1 noname 0.0026 23 C17 -4.2808 -1.3507 -3.3313 C.3 1 noname -0.0273 24 C18 -5.1129 -2.1516 -2.3112 C.3 1 noname -0.0005 25 N4 -4.2759 -2.9156 -1.3621 N.3 1 noname -0.3006 26 C19 -3.6300 -4.0766 -2.0071 C.3 1 noname 0.0111 27 C20 -5.0900 -3.3765 -0.2211 C.3 1 noname 0.0111 28 C21 -2.7371 -4.8045 -0.9910 C.3 1 noname 0.0108 29 C22 -4.1961 -4.1005 0.7969 C.3 1 noname 0.0108 30 N5 -3.5421 -5.2575 0.1579 N.3 1 noname -0.3037 31 C23 -2.6801 -5.9475 1.1330 C.3 1 noname -0.0132 32 H1 3.9144 3.1759 5.5893 H 1 noname 0.0638 33 H2 6.0734 3.5799 4.6103 H 1 noname 0.0623 34 H3 1.5744 2.6849 1.0063 H 1 noname 0.0638 35 H4 6.5734 2.8010 2.3913 H 1 noname 0.0638 36 H5 1.4143 -2.9969 0.2975 H 1 noname 0.0403 37 H6 0.2853 -2.8559 1.6655 H 1 noname 0.0403 38 H7 2.0183 -2.9889 1.9525 H 1 noname 0.0403 39 H8 -0.3407 2.7080 -0.5625 H 1 noname 0.0846 40 H9 -0.6417 -2.0969 -0.3364 H 1 noname 0.0673 41 H10 -2.4218 -1.9498 -1.8043 H 1 noname 0.1296 42 H11 -3.9499 0.3462 -2.0372 H 1 noname 0.0433 43 H12 -2.8548 0.2602 -3.4352 H 1 noname 0.0433 44 H13 -4.9689 -0.8116 -3.9832 H 1 noname 0.0293 45 H14 -3.6889 -2.0266 -3.9472 H 1 noname 0.0293 46 H15 -5.7259 -1.4386 -1.7572 H 1 noname 0.0431 47 H16 -5.7779 -2.8306 -2.8482 H 1 noname 0.0431 48 H17 -4.3861 -4.7686 -2.3851 H 1 noname 0.0443 49 H18 -3.0040 -3.7485 -2.8350 H 1 noname 0.0443 50 H19 -5.8731 -4.0555 -0.5641 H 1 noname 0.0443 51 H20 -5.5521 -2.5195 0.2708 H 1 noname 0.0443 52 H21 -2.2801 -5.6655 -1.4800 H 1 noname 0.0443 53 H22 -1.9491 -4.1265 -0.6580 H 1 noname 0.0443 54 H23 -4.8161 -4.4425 1.6259 H 1 noname 0.0443 55 H24 -3.4481 -3.4014 1.1759 H 1 noname 0.0443 56 H25 -3.2812 -6.2924 1.9750 H 1 noname 0.0394 57 H26 -2.2132 -6.8124 0.6610 H 1 noname 0.0394 58 H27 -1.9022 -5.2764 1.5001 H 1 noname 0.0394 @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 32 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 33 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 34 1 18 11 35 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 36 1 25 16 37 1 26 16 38 1 27 17 19 2 28 17 39 1 29 18 20 2 30 18 40 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 41 1 35 22 23 1 36 22 42 1 37 22 43 1 38 23 24 1 39 23 44 1 40 23 45 1 41 24 25 1 42 24 46 1 43 24 47 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 48 1 48 26 49 1 49 27 29 1 50 27 50 1 51 27 51 1 52 28 30 1 53 28 52 1 54 28 53 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1