@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444366 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.1768 -6.8548 0.5261 Cl 1 noname -0.0717 2 C1 9.6237 -7.7387 0.4761 C.2 1 noname 0.0246 3 C2 9.6307 -9.1467 0.3642 C.2 1 noname 0.0239 4 C3 10.8407 -7.0347 0.5392 C.2 1 noname -0.0073 5 N1 8.4526 -9.8277 0.3093 N.3 1 noname -0.1269 6 C4 10.8677 -9.8277 0.3482 C.2 1 noname 0.0154 7 C5 12.0627 -7.7247 0.5052 C.2 1 noname -0.0097 8 C6 8.1306 -10.8197 -0.5676 C.2 1 noname 0.1234 9 C7 12.0937 -9.1316 0.4153 C.2 1 noname -0.0026 10 O1 8.9815 -11.1927 -1.4106 O.2 1 noname -0.2701 11 C8 6.8445 -11.4236 -0.5706 C.2 1 noname 0.1147 12 C9 13.3226 -9.8276 0.3843 C.2 1 noname 0.0138 13 C10 5.8104 -11.0596 0.3454 C.2 1 noname 0.1282 14 C11 6.5364 -12.4236 -1.5125 C.2 1 noname 0.0444 15 O2 14.3616 -9.2555 -0.0175 O.2 1 noname -0.2958 16 N2 13.3915 -11.1146 0.8044 N.3 1 noname -0.0727 17 O3 5.9674 -10.1865 1.2275 O.2 1 noname -0.2690 18 N3 4.5874 -11.6585 0.2915 N.3 1 noname -0.1036 19 C12 5.2614 -13.0286 -1.5485 C.2 1 noname 0.0279 20 C13 14.5675 -11.9206 0.7694 C.3 1 noname 0.0407 21 C14 4.2853 -12.6195 -0.6184 C.2 1 noname 0.0704 22 C15 4.8943 -14.0225 -2.4694 C.2 1 noname 0.0389 23 C16 14.2885 -13.1375 -0.0285 C.2 1 noname -0.0472 24 C17 14.9975 -12.2745 2.2085 C.3 1 noname -0.0207 25 N4 3.0522 -13.1784 -0.6344 N.2 1 noname -0.1689 26 N5 3.6453 -14.5455 -2.4354 N.2 1 noname -0.1957 27 C18 13.2604 -14.0305 0.3435 C.2 1 noname -0.0522 28 C19 15.0454 -13.4175 -1.1865 C.2 1 noname -0.0522 29 C20 15.4344 -11.0184 2.9765 C.3 1 noname -0.0058 30 C21 2.7192 -14.1384 -1.5333 C.2 1 noname 0.1242 31 C22 12.9943 -15.1765 -0.4234 C.2 1 noname -0.0592 32 C23 14.7823 -14.5645 -1.9544 C.2 1 noname -0.0592 33 N6 15.8894 -11.3944 4.3156 N.3 1 noname -0.3303 34 O4 1.4841 -14.7064 -1.5603 O.3 1 noname -0.2091 35 C24 13.7563 -15.4445 -1.5734 C.2 1 noname -0.0613 36 C25 0.4801 -14.2653 -0.6442 C.3 1 noname 0.0456 37 H1 10.8477 -6.0146 0.6092 H 1 noname 0.0639 38 H2 7.7556 -9.5277 0.9113 H 1 noname 0.1375 39 H3 10.8666 -10.8477 0.2803 H 1 noname 0.0648 40 H4 12.9337 -7.1916 0.5503 H 1 noname 0.0631 41 H5 7.2424 -12.7215 -2.1905 H 1 noname 0.0640 42 H6 12.5805 -11.5215 1.1435 H 1 noname 0.1320 43 H7 3.9083 -11.3865 0.9275 H 1 noname 0.1390 44 H8 15.3955 -11.3705 0.3135 H 1 noname 0.0520 45 H9 5.5613 -14.3565 -3.1664 H 1 noname 0.0848 46 H10 14.1724 -12.7475 2.7435 H 1 noname 0.0299 47 H11 15.8394 -12.9675 2.1745 H 1 noname 0.0299 48 H12 12.6993 -13.8435 1.1755 H 1 noname 0.0626 49 H13 15.7914 -12.7825 -1.4734 H 1 noname 0.0626 50 H14 16.2514 -10.5294 2.4436 H 1 noname 0.0426 51 H15 14.5964 -10.3264 3.0646 H 1 noname 0.0426 52 H16 12.2472 -15.8144 -0.1474 H 1 noname 0.0622 53 H17 15.3353 -14.7565 -2.7894 H 1 noname 0.0622 54 H18 16.1354 -10.5283 4.7996 H 1 noname 0.1184 55 H19 15.0823 -11.7864 4.8046 H 1 noname 0.1184 56 H20 13.5632 -16.2754 -2.1313 H 1 noname 0.0622 57 H21 0.2660 -13.2073 -0.8002 H 1 noname 0.0536 58 H22 0.8120 -14.4223 0.3838 H 1 noname 0.0536 59 H23 -0.4299 -14.8403 -0.8142 H 1 noname 0.0536 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 9 1 13 7 40 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 41 1 25 16 20 1 26 16 42 1 27 18 21 1 28 18 43 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 44 1 34 21 25 1 35 22 26 2 36 22 45 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 46 1 41 24 47 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 48 1 46 28 32 2 47 28 49 1 48 29 33 1 49 29 50 1 50 29 51 1 51 30 34 1 52 31 35 2 53 31 52 1 54 32 35 1 55 32 53 1 56 33 54 1 57 33 55 1 58 34 36 1 59 35 56 1 60 36 57 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1