@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3450 65 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5764 1.7033 1.1652 Cl 1 noname -0.0774 2 C1 4.6024 2.1363 -0.4786 C.2 1 noname 0.0115 3 C2 3.4824 1.9933 -1.3436 C.2 1 noname 0.0254 4 C3 5.8113 2.6633 -0.9716 C.2 1 noname -0.0217 5 C4 3.6083 2.3894 -2.7044 C.2 1 noname 0.0115 6 C5 2.2644 1.4414 -0.8625 C.2 1 noname 0.0287 7 C6 5.9222 3.0513 -2.3135 C.2 1 noname -0.0405 8 Cl2 2.3513 2.2464 -3.8403 Cl 1 noname -0.0774 9 C7 4.8262 2.9154 -3.1754 C.2 1 noname -0.0217 10 C8 2.0893 0.0445 -0.7105 C.2 1 noname 0.0663 11 C9 1.1954 2.2994 -0.5275 C.2 1 noname 0.0052 12 N1 0.8993 -0.4243 -0.2495 N.2 1 noname -0.1814 13 N2 3.1072 -0.7973 -1.0284 N.3 1 noname -0.1056 14 C10 -0.0176 1.7695 -0.0564 C.2 1 noname 0.0050 15 C11 -0.1455 0.3716 0.0775 C.2 1 noname 0.0613 16 C12 3.1082 -2.1492 -0.9383 C.2 1 noname 0.0443 17 C13 -1.1296 2.5515 0.2925 C.2 1 noname 0.0304 18 N3 -1.3025 -0.1693 0.5245 N.2 1 noname -0.1929 19 O1 2.1262 -2.8101 -0.5333 O.2 1 noname -0.2734 20 N4 4.2041 -2.8461 -1.2953 N.3 1 noname -0.0577 21 N5 -2.2626 1.9525 0.7335 N.2 1 noname -0.2262 22 C14 -2.3615 0.6057 0.8535 C.2 1 noname 0.0981 23 C15 5.3920 -2.2361 -1.7722 C.3 1 noname 0.0011 24 N6 -3.4875 0.0118 1.2896 N.3 1 noname -0.0682 25 C16 6.4289 -3.3160 -2.0951 C.3 1 noname -0.0521 26 C17 -4.6546 0.7358 1.6466 C.3 1 noname 0.0029 27 C18 -5.7596 -0.2320 2.0926 C.3 1 noname -0.0389 28 C19 -5.3816 -0.9470 3.4026 C.3 1 noname -0.0392 29 C20 -6.4777 -1.9429 3.8147 C.3 1 noname -0.0018 30 N7 -6.6467 -2.9908 2.7817 N.3 1 noname -0.3038 31 C21 -5.6268 -4.0507 2.9378 C.3 1 noname -0.0046 32 C22 -8.0127 -3.5577 2.8198 C.3 1 noname -0.0046 33 C23 -5.3858 -4.7686 1.6039 C.3 1 noname -0.0524 34 C24 -8.9957 -2.6307 2.0918 C.3 1 noname -0.0524 35 H1 6.6222 2.7704 -0.3585 H 1 noname 0.0638 36 H2 6.8021 3.4334 -2.6624 H 1 noname 0.0623 37 H3 4.9271 3.2004 -4.1513 H 1 noname 0.0638 38 H4 1.3013 3.3114 -0.6274 H 1 noname 0.0638 39 H5 3.9232 -0.3893 -1.3534 H 1 noname 0.1400 40 H6 -1.0946 3.5695 0.2165 H 1 noname 0.0848 41 H7 4.1721 -3.8120 -1.2212 H 1 noname 0.1323 42 H8 5.1800 -1.6650 -2.6781 H 1 noname 0.0430 43 H9 5.7999 -1.5671 -1.0111 H 1 noname 0.0430 44 H10 -3.4996 -0.9551 1.3566 H 1 noname 0.1312 45 H11 7.3398 -2.8449 -2.4641 H 1 noname 0.0243 46 H12 6.6599 -3.8879 -1.1961 H 1 noname 0.0243 47 H13 6.0369 -3.9869 -2.8610 H 1 noname 0.0243 48 H14 -5.0106 1.3008 0.7837 H 1 noname 0.0433 49 H15 -4.4316 1.4298 2.4596 H 1 noname 0.0433 50 H16 -5.9276 -0.9699 1.3067 H 1 noname 0.0280 51 H17 -6.6796 0.3309 2.2486 H 1 noname 0.0280 52 H18 -4.4347 -1.4699 3.2747 H 1 noname 0.0280 53 H19 -5.2657 -0.2039 4.1926 H 1 noname 0.0280 54 H20 -6.2177 -2.3958 4.7727 H 1 noname 0.0430 55 H21 -7.4016 -1.3789 3.9467 H 1 noname 0.0430 56 H22 -4.6748 -3.6197 3.2488 H 1 noname 0.0427 57 H23 -5.9398 -4.7726 3.6938 H 1 noname 0.0427 58 H24 -8.0377 -4.5206 2.3098 H 1 noname 0.0427 59 H25 -8.3377 -3.7047 3.8508 H 1 noname 0.0427 60 H26 -4.5719 -5.4836 1.7209 H 1 noname 0.0243 61 H27 -6.2828 -5.2995 1.2890 H 1 noname 0.0243 62 H28 -5.1139 -4.0376 0.8420 H 1 noname 0.0243 63 H29 -9.9777 -3.1017 2.0579 H 1 noname 0.0243 64 H30 -9.0767 -1.6767 2.6109 H 1 noname 0.0243 65 H31 -8.6457 -2.4577 1.0739 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 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 36 1 14 9 37 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 38 1 19 12 15 1 20 13 16 1 21 13 39 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 40 1 29 18 22 1 30 20 23 1 31 20 41 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 42 1 36 23 43 1 37 24 26 1 38 24 44 1 39 25 45 1 40 25 46 1 41 25 47 1 42 26 27 1 43 26 48 1 44 26 49 1 45 27 28 1 46 27 50 1 47 27 51 1 48 28 29 1 49 28 52 1 50 28 53 1 51 29 30 1 52 29 54 1 53 29 55 1 54 30 31 1 55 30 32 1 56 31 33 1 57 31 56 1 58 31 57 1 59 32 34 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 @SUBSTRUCTURE 1 noname 1