@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4173 58 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2463 1.6261 0.5418 Cl 1 noname -0.0766 2 C1 4.8262 2.0792 2.1259 C.2 1 noname 0.0158 3 C2 3.5731 1.7662 2.7220 C.2 1 noname 0.0269 4 C3 5.7933 2.7973 2.8560 C.2 1 noname -0.0208 5 C4 2.5920 1.0403 1.9970 C.2 1 noname 0.0579 6 C5 3.3191 2.1883 4.0561 C.2 1 noname 0.0158 7 C6 5.5322 3.2084 4.1702 C.2 1 noname -0.0362 8 C7 2.5090 -0.3757 2.0591 C.2 1 noname 0.1043 9 C8 1.6739 1.7294 1.1930 C.2 1 noname 0.0084 10 Cl2 1.8609 1.8744 4.8732 Cl 1 noname -0.0766 11 C9 4.3011 2.9054 4.7672 C.2 1 noname -0.0208 12 O1 3.3280 -0.9956 2.7782 O.2 1 noname -0.2741 13 N1 1.5459 -1.0647 1.3431 N.3 1 noname -0.1269 14 C10 0.6938 1.0304 0.4600 C.2 1 noname -0.0202 15 C11 0.6348 -0.3846 0.5411 C.2 1 noname 0.0051 16 C12 1.4928 -2.4997 1.4362 C.3 1 noname -0.0003 17 C13 -0.2272 1.7194 -0.3519 C.2 1 noname 0.0105 18 C14 -0.3602 -1.0536 -0.2078 C.2 1 noname -0.0086 19 N2 -1.1573 1.0275 -1.0499 N.2 1 noname -0.2660 20 C15 -1.2553 -0.3245 -1.0067 C.2 1 noname 0.0304 21 N3 -2.1974 -0.9755 -1.7217 N.3 1 noname -0.1085 22 C16 -3.1285 -0.3044 -2.5567 C.3 1 noname 0.0014 23 C17 -4.0556 -1.3314 -3.2227 C.3 1 noname -0.0390 24 C18 -5.0587 -0.6274 -4.1517 C.3 1 noname -0.0392 25 C19 -6.0357 -1.6374 -4.7767 C.3 1 noname -0.0018 26 N4 -5.3218 -2.7133 -5.5037 N.3 1 noname -0.3038 27 C20 -6.1788 -3.9133 -5.6357 C.3 1 noname -0.0046 28 C21 -4.8748 -2.2383 -6.8328 C.3 1 noname -0.0046 29 C22 -6.1859 -4.7244 -4.3326 C.3 1 noname -0.0524 30 C23 -3.6977 -3.0782 -7.3457 C.3 1 noname -0.0524 31 H1 6.6963 3.0274 2.4381 H 1 noname 0.0638 32 H2 6.2392 3.7275 4.6922 H 1 noname 0.0623 33 H3 1.7179 2.7495 1.1350 H 1 noname 0.0638 34 H4 4.1300 3.2125 5.7263 H 1 noname 0.0638 35 H5 1.6368 -2.9377 0.4472 H 1 noname 0.0403 36 H6 0.5218 -2.8077 1.8263 H 1 noname 0.0403 37 H7 2.2588 -2.9137 2.0943 H 1 noname 0.0403 38 H8 -0.2022 2.7385 -0.4228 H 1 noname 0.0846 39 H9 -0.4373 -2.0706 -0.1777 H 1 noname 0.0673 40 H10 -2.2384 -1.9425 -1.6647 H 1 noname 0.1296 41 H11 -3.7266 0.3876 -1.9626 H 1 noname 0.0432 42 H12 -2.5935 0.2516 -3.3297 H 1 noname 0.0432 43 H13 -3.4556 -2.0314 -3.8057 H 1 noname 0.0280 44 H14 -4.5996 -1.8794 -2.4536 H 1 noname 0.0280 45 H15 -5.6317 0.0986 -3.5727 H 1 noname 0.0280 46 H16 -4.5157 -0.0963 -4.9338 H 1 noname 0.0280 47 H17 -6.6278 -2.0583 -3.9636 H 1 noname 0.0430 48 H18 -6.7148 -1.1143 -5.4527 H 1 noname 0.0430 49 H19 -7.2000 -3.6263 -5.8957 H 1 noname 0.0427 50 H20 -5.7979 -4.5673 -6.4187 H 1 noname 0.0427 51 H21 -5.6979 -2.2802 -7.5487 H 1 noname 0.0427 52 H22 -4.5288 -1.2071 -6.7707 H 1 noname 0.0427 53 H23 -6.7400 -5.6513 -4.4886 H 1 noname 0.0243 54 H24 -5.1619 -4.9633 -4.0475 H 1 noname 0.0243 55 H25 -6.6610 -4.1603 -3.5315 H 1 noname 0.0243 56 H26 -3.3297 -2.6502 -8.2777 H 1 noname 0.0243 57 H27 -2.8967 -3.0712 -6.6066 H 1 noname 0.0243 58 H28 -4.0118 -4.1053 -7.5287 H 1 noname 0.0243 @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 31 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 32 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 33 1 18 11 34 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 35 1 25 16 36 1 26 16 37 1 27 17 19 2 28 17 38 1 29 18 20 2 30 18 39 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 40 1 35 22 23 1 36 22 41 1 37 22 42 1 38 23 24 1 39 23 43 1 40 23 44 1 41 24 25 1 42 24 45 1 43 24 46 1 44 25 26 1 45 25 47 1 46 25 48 1 47 26 27 1 48 26 28 1 49 27 29 1 50 27 49 1 51 27 50 1 52 28 30 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 30 58 1 @SUBSTRUCTURE 1 noname 1