@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4059 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.6993 2.4154 4.7452 Cl 1 noname -0.0766 2 C1 3.1213 2.6934 3.8552 C.2 1 noname 0.0159 3 C2 3.3303 2.1925 2.5402 C.2 1 noname 0.0269 4 C3 4.1202 3.4625 4.4813 C.2 1 noname -0.0208 5 C4 2.3292 1.4165 1.8993 C.2 1 noname 0.0606 6 C5 4.5572 2.4765 1.8793 C.2 1 noname 0.0159 7 C6 5.3252 3.7386 3.8203 C.2 1 noname -0.0360 8 C7 2.2802 0.0005 2.0333 C.2 1 noname 0.1104 9 C8 1.3521 2.0506 1.1183 C.2 1 noname 0.0176 10 Cl2 4.9212 1.9275 0.3113 Cl 1 noname -0.0766 11 C9 5.5422 3.2476 2.5253 C.2 1 noname -0.0208 12 O1 3.1401 -0.5774 2.7384 O.2 1 noname -0.2727 13 N1 1.2911 -0.7344 1.4083 N.3 1 noname -0.1002 14 C10 0.3460 1.2956 0.4843 C.2 1 noname 0.0071 15 C11 0.3301 -0.1083 0.6414 C.2 1 noname 0.0574 16 C12 1.2490 -2.1633 1.5644 C.3 1 noname 0.0139 17 C13 -0.6579 1.8797 -0.3056 C.2 1 noname 0.0248 18 N2 -0.6449 -0.8253 0.0244 N.2 1 noname -0.2119 19 C14 0.1630 -2.5673 2.5764 C.3 1 noname -0.0266 20 N3 -1.6000 1.1017 -0.8895 N.2 1 noname -0.2385 21 C15 -1.6020 -0.2402 -0.7325 C.2 1 noname 0.0860 22 C16 0.1129 -4.0953 2.7315 C.3 1 noname -0.0012 23 N4 -2.5430 -0.9861 -1.3174 N.3 1 noname -0.0800 24 N5 -0.7980 -4.5063 3.8205 N.3 1 noname -0.3092 25 C17 -2.2081 -4.2392 3.4776 C.3 1 noname -0.0136 26 C18 -0.6300 -5.9483 4.0806 C.3 1 noname -0.0136 27 H1 3.9812 3.8285 5.4253 H 1 noname 0.0638 28 H2 6.0442 4.2966 4.2814 H 1 noname 0.0623 29 H3 1.3681 3.0677 1.0093 H 1 noname 0.0638 30 H4 6.4262 3.4576 2.0604 H 1 noname 0.0638 31 H5 1.0460 -2.6393 0.6024 H 1 noname 0.0441 32 H6 2.2040 -2.5553 1.9195 H 1 noname 0.0441 33 H7 -0.6860 2.8917 -0.4445 H 1 noname 0.0848 34 H8 0.3890 -2.1163 3.5435 H 1 noname 0.0293 35 H9 -0.8050 -2.2053 2.2305 H 1 noname 0.0293 36 H10 -0.1990 -4.5463 1.7875 H 1 noname 0.0430 37 H11 1.1219 -4.4412 2.9655 H 1 noname 0.0430 38 H12 -2.5401 -1.9481 -1.2014 H 1 noname 0.1273 39 H13 -3.2281 -0.5621 -1.8574 H 1 noname 0.1273 40 H14 -2.8581 -4.6202 4.2666 H 1 noname 0.0394 41 H15 -2.3761 -3.1671 3.3876 H 1 noname 0.0394 42 H16 -2.4701 -4.7252 2.5356 H 1 noname 0.0394 43 H17 -1.2761 -6.2512 4.9056 H 1 noname 0.0394 44 H18 -0.8871 -6.5282 3.1926 H 1 noname 0.0394 45 H19 0.4038 -6.1562 4.3577 H 1 noname 0.0394 @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 27 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 28 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 29 1 18 11 30 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 19 1 25 16 31 1 26 16 32 1 27 17 20 2 28 17 33 1 29 18 21 2 30 19 22 1 31 19 34 1 32 19 35 1 33 20 21 1 34 21 23 1 35 22 24 1 36 22 36 1 37 22 37 1 38 23 38 1 39 23 39 1 40 24 25 1 41 24 26 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1