@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3500 71 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.6156 -6.0917 0.9984 Cl 1 noname -0.0774 2 C1 17.6405 -5.7276 -0.6624 C.2 1 noname 0.0113 3 C2 16.5535 -6.0006 -1.5384 C.2 1 noname 0.0254 4 C3 18.8165 -5.1346 -1.1614 C.2 1 noname -0.0217 5 C4 16.6795 -5.6715 -2.9163 C.2 1 noname 0.0113 6 C5 15.3625 -6.5965 -1.0443 C.2 1 noname 0.0254 7 C6 18.9274 -4.8115 -2.5203 C.2 1 noname -0.0407 8 Cl2 15.4514 -5.9505 -4.0582 Cl 1 noname -0.0774 9 C7 17.8654 -5.0805 -3.3942 C.2 1 noname -0.0217 10 C8 15.1394 -7.9944 -1.1083 C.2 1 noname 0.0649 11 C9 14.3714 -5.7765 -0.4663 C.2 1 noname 0.0045 12 N1 13.9814 -8.4964 -0.6033 N.2 1 noname -0.1849 13 N2 16.0804 -8.8024 -1.6682 N.3 1 noname -0.1420 14 C10 13.1884 -6.3414 0.0406 C.2 1 noname 0.0027 15 C11 13.0124 -7.7373 -0.0393 C.2 1 noname 0.0606 16 C12 16.0373 -10.1483 -1.8192 C.2 1 noname -0.0082 17 C13 12.1554 -5.5974 0.6297 C.2 1 noname 0.0300 18 N3 11.8884 -8.3152 0.4437 N.2 1 noname -0.1930 19 S1 17.4192 -10.8472 -2.5901 S.2 1 noname -0.1092 20 N4 14.9953 -10.9082 -1.4022 N.3 1 noname -0.1067 21 N5 11.0504 -6.2303 1.0937 N.2 1 noname -0.2263 22 C14 10.9054 -7.5742 1.0097 C.2 1 noname 0.0981 23 C15 14.8702 -12.3221 -1.5231 C.3 1 noname 0.0159 24 N6 9.7843 -8.1371 1.4968 N.3 1 noname -0.0681 25 C16 15.9731 -13.0681 -0.7471 C.3 1 noname -0.0470 26 C17 13.5162 -12.6871 -0.8891 C.3 1 noname -0.0470 27 C18 14.8412 -12.7721 -2.9960 C.3 1 noname -0.0470 28 C19 9.5533 -9.5360 1.4818 C.3 1 noname 0.0041 29 C20 8.1873 -9.8310 2.1179 C.3 1 noname -0.0273 30 C21 7.9133 -11.3439 2.1759 C.3 1 noname -0.0005 31 N7 8.9872 -12.0958 2.8590 N.3 1 noname -0.3006 32 C22 8.7312 -13.5427 2.7120 C.3 1 noname 0.0111 33 C23 9.0622 -11.7548 4.2950 C.3 1 noname 0.0111 34 C24 9.8481 -14.3516 3.3860 C.3 1 noname 0.0108 35 C25 10.1731 -12.5677 4.9760 C.3 1 noname 0.0108 36 N8 9.9130 -14.0106 4.8201 N.3 1 noname -0.3037 37 C26 10.9789 -14.7865 5.4751 C.3 1 noname -0.0132 38 H1 19.6024 -4.9336 -0.5413 H 1 noname 0.0638 39 H2 19.7834 -4.3825 -2.8742 H 1 noname 0.0623 40 H3 17.9663 -4.8385 -4.3812 H 1 noname 0.0638 41 H4 14.5114 -4.7644 -0.4123 H 1 noname 0.0638 42 H5 16.8783 -8.3673 -2.0052 H 1 noname 0.1375 43 H6 12.2264 -4.5824 0.7137 H 1 noname 0.0848 44 H7 14.2572 -10.4442 -0.9791 H 1 noname 0.1305 45 H8 9.1123 -7.5561 1.8848 H 1 noname 0.1312 46 H9 15.7611 -14.1380 -0.7420 H 1 noname 0.0249 47 H10 16.9451 -12.9100 -1.2120 H 1 noname 0.0249 48 H11 16.0081 -12.7091 0.2818 H 1 noname 0.0249 49 H12 13.3501 -13.7630 -0.9570 H 1 noname 0.0249 50 H13 13.5062 -12.3930 0.1618 H 1 noname 0.0249 51 H14 12.7092 -12.1700 -1.4100 H 1 noname 0.0249 52 H15 14.6171 -13.8380 -3.0520 H 1 noname 0.0249 53 H16 14.0712 -12.2190 -3.5360 H 1 noname 0.0249 54 H17 15.8041 -12.5940 -3.4709 H 1 noname 0.0249 55 H18 10.3382 -10.0409 2.0488 H 1 noname 0.0433 56 H19 9.5592 -9.9030 0.4539 H 1 noname 0.0433 57 H20 7.4073 -9.3590 1.5199 H 1 noname 0.0293 58 H21 8.1532 -9.4129 3.1229 H 1 noname 0.0293 59 H22 7.8262 -11.7028 1.1490 H 1 noname 0.0431 60 H23 6.9602 -11.5108 2.6819 H 1 noname 0.0431 61 H24 7.7751 -13.8056 3.1681 H 1 noname 0.0443 62 H25 8.7041 -13.8056 1.6531 H 1 noname 0.0443 63 H26 8.1101 -11.9657 4.7850 H 1 noname 0.0443 64 H27 9.3001 -10.6987 4.4170 H 1 noname 0.0443 65 H28 9.6300 -15.4135 3.2721 H 1 noname 0.0443 66 H29 10.7990 -14.1286 2.8981 H 1 noname 0.0443 67 H30 10.1931 -12.3127 6.0360 H 1 noname 0.0443 68 H31 11.1340 -12.3047 4.5290 H 1 noname 0.0443 69 H32 11.0148 -14.5385 6.5361 H 1 noname 0.0394 70 H33 10.7728 -15.8524 5.3731 H 1 noname 0.0394 71 H34 11.9468 -14.5645 5.0222 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 38 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 39 1 14 9 40 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 41 1 19 12 15 1 20 13 16 1 21 13 42 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 43 1 29 18 22 1 30 20 23 1 31 20 44 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 45 1 39 25 46 1 40 25 47 1 41 25 48 1 42 26 49 1 43 26 50 1 44 26 51 1 45 27 52 1 46 27 53 1 47 27 54 1 48 28 29 1 49 28 55 1 50 28 56 1 51 29 30 1 52 29 57 1 53 29 58 1 54 30 31 1 55 30 59 1 56 30 60 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 61 1 61 32 62 1 62 33 35 1 63 33 63 1 64 33 64 1 65 34 36 1 66 34 65 1 67 34 66 1 68 35 36 1 69 35 67 1 70 35 68 1 71 36 37 1 72 37 69 1 73 37 70 1 74 37 71 1 @SUBSTRUCTURE 1 noname 1