@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444376 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.8370 -0.6168 -1.2339 Cl 1 noname -0.0718 2 C1 10.2560 -1.2417 -0.5479 C.2 1 noname 0.0245 3 C2 10.2569 -2.4407 0.2011 C.2 1 noname 0.0239 4 C3 11.4549 -0.5297 -0.7348 C.2 1 noname -0.0073 5 N1 9.0939 -3.1326 0.3591 N.3 1 noname -0.1269 6 C4 11.4779 -2.9206 0.7241 C.2 1 noname 0.0154 7 C5 12.6569 -1.0096 -0.1908 C.2 1 noname -0.0097 8 C6 8.6289 -3.7076 1.5042 C.2 1 noname 0.1234 9 C7 12.6888 -2.2156 0.5412 C.2 1 noname -0.0026 10 O1 9.3198 -3.6395 2.5492 O.2 1 noname -0.2701 11 C8 7.3649 -4.3565 1.5492 C.2 1 noname 0.1147 12 C9 13.9068 -2.6976 1.0732 C.2 1 noname 0.0133 13 C10 6.5128 -4.4825 0.4103 C.2 1 noname 0.1282 14 C11 6.8958 -4.9045 2.7593 C.2 1 noname 0.0444 15 O2 14.8837 -1.9265 1.2183 O.2 1 noname -0.2959 16 N2 14.0508 -3.9965 1.4263 N.3 1 noname -0.0742 17 O3 6.8248 -4.0414 -0.7176 O.2 1 noname -0.2690 18 N3 5.3018 -5.1004 0.5093 N.3 1 noname -0.1036 19 C12 5.6358 -5.5375 2.8373 C.2 1 noname 0.0279 20 C13 15.2557 -4.5175 1.9663 C.3 1 noname 0.0375 21 C14 4.8427 -5.6244 1.6753 C.2 1 noname 0.0704 22 C15 5.1117 -6.0914 4.0153 C.2 1 noname 0.0389 23 C16 15.1087 -5.9474 2.2524 C.2 1 noname 0.0207 24 N4 3.6307 -6.2243 1.7204 N.2 1 noname -0.1689 25 N5 3.8907 -6.6784 3.9984 N.2 1 noname -0.1957 26 S1 16.0826 -7.1523 1.4754 S.3 1 noname -0.2209 27 C17 14.1956 -6.4674 3.1644 C.2 1 noname -0.0202 28 C18 3.1436 -6.7533 2.8684 C.2 1 noname 0.1242 29 C19 15.2396 -8.3593 2.3894 C.2 1 noname 0.0109 30 C20 14.2706 -7.8483 3.2414 C.2 1 noname -0.0261 31 O4 1.9166 -7.3412 2.8524 O.3 1 noname -0.2091 32 C21 1.3896 -7.9052 4.0545 C.3 1 noname 0.0456 33 H1 11.4649 0.3412 -1.2678 H 1 noname 0.0639 34 H2 8.5069 -3.1566 -0.4117 H 1 noname 0.1375 35 H3 11.4779 -3.7976 1.2472 H 1 noname 0.0648 36 H4 13.5138 -0.4746 -0.3407 H 1 noname 0.0631 37 H5 7.4688 -4.8414 3.6033 H 1 noname 0.0640 38 H6 13.2987 -4.5965 1.3033 H 1 noname 0.1317 39 H7 4.7477 -5.1664 -0.2826 H 1 noname 0.1390 40 H8 16.0646 -4.3835 1.2454 H 1 noname 0.0492 41 H9 15.5106 -3.9894 2.8874 H 1 noname 0.0492 42 H10 5.6397 -6.0543 4.8884 H 1 noname 0.0848 43 H11 13.5466 -5.8993 3.7115 H 1 noname 0.0634 44 H12 15.4395 -9.3562 2.3085 H 1 noname 0.0739 45 H13 13.6836 -8.4203 3.8495 H 1 noname 0.0631 46 H14 1.3015 -7.1371 4.8245 H 1 noname 0.0536 47 H15 2.0395 -8.7061 4.4105 H 1 noname 0.0536 48 H16 0.4005 -8.3151 3.8495 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 33 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 35 1 12 7 9 1 13 7 36 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 37 1 25 16 20 1 26 16 38 1 27 18 21 1 28 18 39 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 40 1 33 20 41 1 34 21 24 1 35 22 25 2 36 22 42 1 37 23 26 1 38 23 27 2 39 24 28 2 40 25 28 1 41 26 29 1 42 27 30 1 43 27 43 1 44 28 31 1 45 29 30 2 46 29 44 1 47 30 45 1 48 31 32 1 49 32 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1