@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446127 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.6735 -17.7694 6.8239 Cl 1 noname -0.0729 2 C1 8.1244 -17.3683 5.2678 C.2 1 noname 0.0198 3 C2 7.1533 -18.1263 4.5658 C.2 1 noname 0.0182 4 C3 8.6784 -16.2212 4.6648 C.2 1 noname -0.0127 5 Cl2 6.4222 -19.5243 5.1959 Cl 1 noname -0.0732 6 C4 6.7562 -17.7172 3.2768 C.2 1 noname -0.0176 7 C5 8.2853 -15.8161 3.3738 C.2 1 noname -0.0395 8 C6 7.3152 -16.5721 2.6878 C.2 1 noname -0.0432 9 C7 8.8643 -14.6030 2.7518 C.3 1 noname 0.0466 10 C8 9.7224 -14.8419 1.5698 C.2 1 noname 0.0441 11 O1 9.9353 -16.0170 1.1888 O.2 1 noname -0.2939 12 N1 10.3073 -13.8098 0.8848 N.3 1 noname -0.0687 13 C9 11.1474 -14.0448 -0.2522 C.3 1 noname 0.0073 14 C10 10.1443 -12.4347 1.2498 C.3 1 noname 0.0073 15 C11 12.5564 -13.4977 0.0238 C.3 1 noname -0.0193 16 C12 11.5153 -11.8276 1.5869 C.3 1 noname -0.0193 17 C13 12.4804 -12.0106 0.4069 C.3 1 noname 0.0853 18 S1 14.1144 -11.3965 0.8639 S 1 noname -0.0300 19 O2 14.6454 -12.3435 2.0251 O.2 1 noname -0.1878 20 O3 13.9513 -9.8213 1.0170 O.2 1 noname -0.1878 21 N2 15.1544 -11.6935 -0.4210 N.3 1 noname 0.1218 22 C14 14.9533 -11.1414 -1.6260 C.2 1 noname 0.0955 23 N3 13.9452 -10.3223 -1.9650 N.2 1 noname -0.1689 24 C15 15.7503 -11.3294 -2.7410 C.2 1 noname 0.0668 25 O4 14.0631 -9.9842 -3.2230 O.3 1 noname -0.3535 26 C16 15.1602 -10.5803 -3.7450 C.2 1 noname 0.0896 27 C17 15.6212 -10.4452 -5.1271 C.3 1 noname 0.0587 28 H1 9.3784 -15.6701 5.1639 H 1 noname 0.0641 29 H2 6.0571 -18.2492 2.7548 H 1 noname 0.0638 30 H3 7.0161 -16.2900 1.7538 H 1 noname 0.0626 31 H4 9.4683 -14.0699 3.4889 H 1 noname 0.0411 32 H5 8.0412 -13.9509 2.4568 H 1 noname 0.0411 33 H6 11.2353 -15.1038 -0.5011 H 1 noname 0.0436 34 H7 10.7273 -13.5288 -1.1172 H 1 noname 0.0436 35 H8 9.4892 -12.2906 2.1090 H 1 noname 0.0436 36 H9 9.7142 -11.8926 0.4058 H 1 noname 0.0436 37 H10 13.1704 -13.6127 -0.8691 H 1 noname 0.0296 38 H11 13.0074 -14.0607 0.8420 H 1 noname 0.0296 39 H12 11.4013 -10.7635 1.8000 H 1 noname 0.0296 40 H13 11.9233 -12.3246 2.4690 H 1 noname 0.0296 41 H14 12.1113 -11.4385 -0.4450 H 1 noname 0.0515 42 H15 15.9144 -12.2785 -0.2819 H 1 noname 0.1519 43 H16 16.5933 -11.8993 -2.8100 H 1 noname 0.0682 44 H17 16.5262 -11.0322 -5.2900 H 1 noname 0.0301 45 H18 14.8401 -10.7952 -5.8021 H 1 noname 0.0301 46 H19 15.8312 -9.3961 -5.3350 H 1 noname 0.0301 @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 28 1 8 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 1 14 9 31 1 15 9 32 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 14 1 20 13 15 1 21 13 33 1 22 13 34 1 23 14 16 1 24 14 35 1 25 14 36 1 26 15 17 1 27 15 37 1 28 15 38 1 29 16 17 1 30 16 39 1 31 16 40 1 32 17 18 1 33 17 41 1 34 18 19 2 35 18 20 2 36 18 21 1 37 21 22 1 38 21 42 1 39 22 23 2 40 22 24 1 41 23 25 1 42 24 26 2 43 24 43 1 44 25 26 1 45 26 27 1 46 27 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1