@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444361 83 87 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.7944 -7.3958 0.9780 Cl 1 noname -0.0717 2 C1 12.4874 -7.4788 0.9510 C.2 1 noname 0.0246 3 C2 13.2094 -7.5847 -0.2578 C.2 1 noname 0.0239 4 C3 13.1844 -7.4477 2.1731 C.2 1 noname -0.0073 5 N1 12.5993 -7.6257 -1.4688 N.3 1 noname -0.1269 6 C4 14.6144 -7.6787 -0.2258 C.2 1 noname 0.0154 7 C5 14.5864 -7.5306 2.1931 C.2 1 noname -0.0097 8 C6 12.1723 -6.5297 -2.1538 C.2 1 noname 0.1234 9 C7 15.3253 -7.6486 0.9952 C.2 1 noname -0.0026 10 O1 12.3302 -5.3946 -1.6407 O.2 1 noname -0.2701 11 C8 11.5612 -6.6396 -3.4308 C.2 1 noname 0.1144 12 C9 16.7403 -7.7345 1.0272 C.2 1 noname 0.0138 13 C10 11.3561 -7.8906 -4.0887 C.2 1 noname 0.1281 14 C11 11.1271 -5.4845 -4.1098 C.2 1 noname 0.0406 15 O2 17.3452 -7.7705 2.1243 O.2 1 noname -0.2958 16 N2 17.4692 -7.7675 -0.1166 N.3 1 noname -0.0727 17 O3 11.7011 -8.9825 -3.5857 O.2 1 noname -0.2690 18 N3 10.7711 -7.9445 -5.3177 N.3 1 noname -0.1046 19 C12 10.5231 -5.5665 -5.3838 C.2 1 noname 0.0069 20 C13 18.8922 -7.8474 -0.1716 C.3 1 noname 0.0407 21 C14 10.3550 -6.8334 -5.9777 C.2 1 noname 0.0582 22 C15 10.0740 -4.4514 -6.1097 C.2 1 noname 0.0265 23 C16 19.2851 -9.0744 -0.9025 C.2 1 noname -0.0472 24 C17 19.4521 -6.5824 -0.8565 C.3 1 noname -0.0207 25 N4 9.7870 -6.9424 -7.2006 N.2 1 noname -0.2114 26 N5 9.5130 -4.6234 -7.3307 N.2 1 noname -0.2373 27 C18 18.8701 -9.2884 -2.2355 C.2 1 noname -0.0522 28 C19 20.0831 -10.0524 -0.2735 C.2 1 noname -0.0522 29 C20 19.1491 -5.3253 -0.0275 C.3 1 noname -0.0058 30 C21 9.3649 -5.8503 -7.8846 C.2 1 noname 0.0886 31 C22 19.2490 -10.4533 -2.9244 C.2 1 noname -0.0592 32 C23 20.4641 -11.2174 -0.9614 C.2 1 noname -0.0592 33 N6 19.7471 -4.1552 -0.6704 N.3 1 noname -0.3303 34 N7 8.8089 -5.9533 -9.1066 N.3 1 noname -0.0699 35 C24 20.0470 -11.4183 -2.2873 C.2 1 noname -0.0613 36 C25 8.6288 -7.1963 -9.7645 C.3 1 noname 0.0041 37 C26 8.0117 -6.9642 -11.1515 C.3 1 noname -0.0273 38 C27 7.7827 -8.2952 -11.8875 C.3 1 noname -0.0005 39 N8 8.9977 -9.1352 -11.9414 N.3 1 noname -0.3006 40 C28 10.0386 -8.5302 -12.7994 C.3 1 noname 0.0111 41 C29 8.6496 -10.4722 -12.4634 C.3 1 noname 0.0111 42 C30 11.2816 -9.4311 -12.8383 C.3 1 noname 0.0108 43 C31 9.8936 -11.3701 -12.4963 C.3 1 noname 0.0108 44 N9 10.9245 -10.7641 -13.3593 N.3 1 noname -0.3037 45 C32 12.1185 -11.6250 -13.3963 C.3 1 noname -0.0132 46 H1 12.6783 -7.3677 3.0571 H 1 noname 0.0639 47 H2 12.4833 -8.4957 -1.8798 H 1 noname 0.1375 48 H3 15.1163 -7.7656 -1.1098 H 1 noname 0.0648 49 H4 15.0653 -7.5056 3.0942 H 1 noname 0.0631 50 H5 11.2501 -4.5645 -3.6797 H 1 noname 0.0640 51 H6 16.9922 -7.7314 -0.9586 H 1 noname 0.1320 52 H7 10.6490 -8.8095 -5.7377 H 1 noname 0.1390 53 H8 19.3152 -7.8774 0.8364 H 1 noname 0.0520 54 H9 10.1680 -3.5104 -5.7257 H 1 noname 0.0848 55 H10 19.0121 -6.4633 -1.8475 H 1 noname 0.0299 56 H11 20.5341 -6.6783 -0.9585 H 1 noname 0.0299 57 H12 18.2900 -8.5943 -2.7064 H 1 noname 0.0626 58 H13 20.3911 -9.9173 0.6905 H 1 noname 0.0626 59 H14 19.5631 -5.4362 0.9755 H 1 noname 0.0426 60 H15 18.0700 -5.1792 0.0425 H 1 noname 0.0426 61 H16 18.9449 -10.5983 -3.8874 H 1 noname 0.0622 62 H17 21.0430 -11.9173 -0.4974 H 1 noname 0.0622 63 H18 20.7600 -4.2932 -0.6524 H 1 noname 0.1184 64 H19 19.5470 -3.3532 -0.0703 H 1 noname 0.1184 65 H20 8.5298 -5.1402 -9.5545 H 1 noname 0.1312 66 H21 20.3230 -12.2632 -2.7873 H 1 noname 0.0622 67 H22 9.5947 -7.6923 -9.8775 H 1 noname 0.0433 68 H23 7.9647 -7.8333 -9.1765 H 1 noname 0.0433 69 H24 7.0517 -6.4612 -11.0355 H 1 noname 0.0293 70 H25 8.6687 -6.3252 -11.7405 H 1 noname 0.0293 71 H26 7.0006 -8.8372 -11.3534 H 1 noname 0.0431 72 H27 7.4276 -8.0862 -12.8984 H 1 noname 0.0431 73 H28 10.3376 -7.5631 -12.3973 H 1 noname 0.0443 74 H29 9.6596 -8.3931 -13.8133 H 1 noname 0.0443 75 H30 8.2396 -10.3892 -13.4713 H 1 noname 0.0443 76 H31 7.9046 -10.9361 -11.8143 H 1 noname 0.0443 77 H32 12.0266 -8.9720 -13.4903 H 1 noname 0.0443 78 H33 11.6936 -9.5151 -11.8313 H 1 noname 0.0443 79 H34 9.6115 -12.3461 -12.8943 H 1 noname 0.0443 80 H35 10.2736 -11.4961 -11.4813 H 1 noname 0.0443 81 H36 11.8514 -12.6050 -13.7952 H 1 noname 0.0394 82 H37 12.8735 -11.1790 -14.0442 H 1 noname 0.0394 83 H38 12.5335 -11.7480 -12.3942 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 46 1 8 5 8 1 9 5 47 1 10 6 9 2 11 6 48 1 12 7 9 1 13 7 49 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 50 1 25 16 20 1 26 16 51 1 27 18 21 1 28 18 52 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 53 1 34 21 25 1 35 22 26 2 36 22 54 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 55 1 41 24 56 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 57 1 46 28 32 2 47 28 58 1 48 29 33 1 49 29 59 1 50 29 60 1 51 30 34 1 52 31 35 2 53 31 61 1 54 32 35 1 55 32 62 1 56 33 63 1 57 33 64 1 58 34 36 1 59 34 65 1 60 35 66 1 61 36 37 1 62 36 67 1 63 36 68 1 64 37 38 1 65 37 69 1 66 37 70 1 67 38 39 1 68 38 71 1 69 38 72 1 70 39 40 1 71 39 41 1 72 40 42 1 73 40 73 1 74 40 74 1 75 41 43 1 76 41 75 1 77 41 76 1 78 42 44 1 79 42 77 1 80 42 78 1 81 43 44 1 82 43 79 1 83 43 80 1 84 44 45 1 85 45 81 1 86 45 82 1 87 45 83 1 @SUBSTRUCTURE 1 noname 1