@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446258 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.7024 -0.0869 6.6254 Cl 1 noname -0.0829 2 C1 10.3573 0.8090 7.1234 C.2 1 noname -0.0052 3 C2 9.2403 0.9361 6.2745 C.2 1 noname -0.0011 4 C3 10.3503 1.4340 8.3844 C.2 1 noname -0.0268 5 C4 8.1083 1.6731 6.6865 C.2 1 noname -0.0112 6 C5 9.2343 2.1841 8.7914 C.2 1 noname -0.0437 7 N1 7.0193 1.8431 5.8966 N.3 1 noname -0.1247 8 C6 8.1202 2.3061 7.9435 C.2 1 noname -0.0312 9 C7 6.3473 0.8722 5.2306 C.2 1 noname 0.1200 10 O1 5.3702 1.2552 4.5497 O.2 1 noname -0.2544 11 N2 6.7072 -0.4386 5.2957 N.3 1 noname -0.1253 12 C8 6.1042 -1.4756 4.6568 C.2 1 noname -0.0123 13 C9 6.9261 -2.4995 4.1528 C.2 1 noname -0.0280 14 C10 4.7062 -1.5956 4.5238 C.2 1 noname -0.0280 15 C11 6.3641 -3.6075 3.4948 C.2 1 noname -0.0307 16 C12 4.1442 -2.7025 3.8669 C.2 1 noname -0.0307 17 C13 4.9661 -3.7154 3.3259 C.2 1 noname -0.0365 18 C14 4.4060 -4.8383 2.6750 C.2 1 noname 0.0463 19 C15 3.3750 -4.9093 1.7350 C.2 1 noname 0.0450 20 C16 4.7830 -6.1673 2.8930 C.2 1 noname 0.0486 21 C17 2.5960 -3.9673 1.0391 C.2 1 noname 0.0642 22 C18 3.1570 -6.2562 1.4601 C.2 1 noname 0.1306 23 O2 4.0199 -7.0192 2.1651 O.3 1 noname -0.3401 24 N3 1.6490 -4.4202 0.1792 N.2 1 noname -0.2297 25 N4 2.7589 -2.6432 1.1502 N.3 1 noname -0.1102 26 N5 2.2050 -6.6652 0.5921 N.2 1 noname -0.2015 27 C19 1.4389 -5.7442 -0.0447 C.2 1 noname 0.0648 28 H1 9.2483 0.4981 5.3525 H 1 noname 0.0655 29 H2 11.1532 1.3511 9.0104 H 1 noname 0.0638 30 H3 9.2322 2.6411 9.7034 H 1 noname 0.0623 31 H4 6.6563 2.7392 5.8336 H 1 noname 0.1385 32 H5 7.3152 2.8562 8.2475 H 1 noname 0.0639 33 H6 7.4971 -0.6496 5.8157 H 1 noname 0.1385 34 H7 7.9390 -2.4395 4.2569 H 1 noname 0.0639 35 H8 4.0891 -0.8815 4.9129 H 1 noname 0.0639 36 H9 6.9861 -4.3314 3.1319 H 1 noname 0.0629 37 H10 3.1281 -2.7694 3.7959 H 1 noname 0.0629 38 H11 5.5179 -6.4662 3.5351 H 1 noname 0.0908 39 H12 3.4499 -2.2792 1.7222 H 1 noname 0.1258 40 H13 2.1919 -2.0462 0.6372 H 1 noname 0.1258 41 H14 0.7169 -6.0442 -0.6996 H 1 noname 0.1063 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 1 15 9 10 2 16 9 11 1 17 11 12 1 18 11 33 1 19 12 13 2 20 12 14 1 21 13 15 1 22 13 34 1 23 14 16 2 24 14 35 1 25 15 17 2 26 15 36 1 27 16 17 1 28 16 37 1 29 17 18 1 30 18 19 1 31 18 20 2 32 19 21 2 33 19 22 1 34 20 23 1 35 20 38 1 36 21 24 1 37 21 25 1 38 22 26 2 39 22 23 1 40 24 27 2 41 25 39 1 42 25 40 1 43 26 27 1 44 27 41 1 @SUBSTRUCTURE 1 noname 1