@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441909 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1893 -26.2814 -1.4328 Cl 1 noname -0.0840 2 C1 7.5163 -27.2954 -1.1688 C.2 1 noname -0.0111 3 C2 8.5153 -27.4214 -2.1538 C.2 1 noname -0.0212 4 C3 7.6303 -28.0133 0.0362 C.2 1 noname -0.0212 5 C4 9.6233 -28.2563 -1.9307 C.2 1 noname -0.0331 6 C5 8.7393 -28.8483 0.2572 C.2 1 noname -0.0331 7 C6 9.7453 -28.9693 -0.7206 C.2 1 noname -0.0308 8 C7 10.8543 -29.7563 -0.4856 C.2 1 noname -0.0527 9 N1 11.8613 -29.4342 0.3213 N.3 1 noname 0.0024 10 C8 11.0112 -30.9483 -1.0636 C.2 1 noname 0.0080 11 C9 12.7872 -30.4182 0.3604 C.2 1 noname -0.0176 12 C10 11.9562 -28.2092 1.0684 C.3 1 noname 0.0841 13 S1 12.4292 -31.7823 -0.6395 S.3 1 noname -0.0740 14 N2 13.8812 -30.3782 1.0734 N.2 1 noname -0.2521 15 C11 12.1762 -27.0181 0.2244 C.2 1 noname 0.0502 16 O1 12.4702 -27.1901 -0.9814 O.2 1 noname -0.2900 17 N3 12.0501 -25.7450 0.7075 N.3 1 noname -0.0635 18 C12 12.1671 -24.6020 -0.1474 C.3 1 noname 0.0190 19 C13 11.7401 -25.4470 2.0726 C.3 1 noname 0.0190 20 C14 10.8470 -23.8109 -0.1053 C.3 1 noname 0.0164 21 C15 10.4140 -24.6689 2.1286 C.3 1 noname 0.0164 22 N4 10.5020 -23.5429 1.2547 N.3 1 noname -0.1338 23 C16 10.3179 -22.2748 1.7087 C.2 1 noname -0.0345 24 C17 11.3579 -21.3277 1.6198 C.2 1 noname -0.0681 25 C18 9.0859 -21.8967 2.2778 C.2 1 noname -0.0681 26 C19 11.1678 -20.0177 2.0928 C.2 1 noname -0.0650 27 C20 8.8948 -20.5867 2.7498 C.2 1 noname -0.0650 28 C21 9.9358 -19.6466 2.6569 C.2 1 noname -0.0919 29 H1 8.4452 -26.9053 -3.0318 H 1 noname 0.0638 30 H2 6.9122 -27.9323 0.7582 H 1 noname 0.0638 31 H3 10.3473 -28.3313 -2.6467 H 1 noname 0.0630 32 H4 8.8142 -29.3583 1.1383 H 1 noname 0.0630 33 H5 10.3502 -31.3363 -1.6935 H 1 noname 0.0718 34 H6 12.7682 -28.2511 1.7955 H 1 noname 0.0536 35 H7 11.0252 -28.0851 1.6225 H 1 noname 0.0536 36 H8 14.0692 -29.6351 1.6065 H 1 noname 0.1893 37 H9 12.9751 -23.9659 0.2146 H 1 noname 0.0449 38 H10 12.3781 -24.8679 -1.1844 H 1 noname 0.0449 39 H11 12.5331 -24.8199 2.4846 H 1 noname 0.0449 40 H12 11.6540 -26.3330 2.7006 H 1 noname 0.0449 41 H13 10.0600 -24.4169 -0.5573 H 1 noname 0.0448 42 H14 10.9590 -22.8958 -0.6903 H 1 noname 0.0448 43 H15 10.2210 -24.3719 3.1617 H 1 noname 0.0448 44 H16 9.6050 -25.3199 1.7936 H 1 noname 0.0448 45 H17 12.2559 -21.5927 1.2128 H 1 noname 0.0639 46 H18 8.3258 -22.5737 2.3468 H 1 noname 0.0639 47 H19 11.9238 -19.3366 2.0259 H 1 noname 0.0623 48 H20 7.9997 -20.3176 3.1609 H 1 noname 0.0623 49 H21 9.7967 -18.6955 2.9999 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 31 1 10 6 7 1 11 6 32 1 12 7 8 1 13 8 9 1 14 8 10 2 15 9 11 1 16 9 12 1 17 10 13 1 18 10 33 1 19 11 14 2 20 11 13 1 21 12 15 1 22 12 34 1 23 12 35 1 24 14 36 1 25 15 16 2 26 15 17 1 27 17 18 1 28 17 19 1 29 18 20 1 30 18 37 1 31 18 38 1 32 19 21 1 33 19 39 1 34 19 40 1 35 20 22 1 36 20 41 1 37 20 42 1 38 21 22 1 39 21 43 1 40 21 44 1 41 22 23 1 42 23 24 2 43 23 25 1 44 24 26 1 45 24 45 1 46 25 27 2 47 25 46 1 48 26 28 2 49 26 47 1 50 27 28 1 51 27 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1