@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443163 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 3.7577 -11.5725 -3.0412 O.2 1 noname -0.2593 2 C1 4.5377 -10.7205 -3.5292 C.2 1 noname 0.1185 3 N1 5.8816 -10.8485 -3.4221 N.3 1 noname -0.1265 4 C2 3.9957 -9.6295 -4.2151 C.2 1 noname 0.0167 5 C3 6.4775 -11.9464 -2.9001 C.2 1 noname -0.0125 6 N2 4.7036 -8.6595 -4.8230 N.2 1 noname -0.1876 7 N3 2.6827 -9.4075 -4.3780 N.3 1 noname 0.0350 8 C4 6.6035 -12.1653 -1.5091 C.2 1 noname -0.0153 9 C5 6.9675 -12.8983 -3.8050 C.2 1 noname -0.0299 10 C6 3.8085 -7.8225 -5.3719 C.2 1 noname 0.0621 11 C7 2.5297 -8.2865 -5.0890 C.2 1 noname 0.0075 12 C8 6.1465 -11.2383 -0.5821 C.2 1 noname -0.0417 13 C9 7.2094 -13.3573 -1.0591 C.2 1 noname -0.0345 14 C10 7.5634 -14.0792 -3.3400 C.2 1 noname -0.0462 15 C11 1.4087 -7.7464 -5.4289 C.1 1 noname 0.0796 16 C12 6.7554 -10.0463 -0.4790 C.2 1 noname -0.0645 17 C13 5.0095 -11.6053 0.2448 C.3 1 noname -0.0270 18 C14 7.6823 -14.3402 -1.9580 C.2 1 noname -0.0431 19 N4 0.4117 -7.2624 -5.7339 N.1 1 noname -0.1742 20 C15 6.3444 -9.0113 0.4379 C.3 1 noname -0.0293 21 C16 4.7314 -10.6383 1.4068 C.3 1 noname -0.0437 22 C17 8.3422 -15.5791 -1.4270 C.3 1 noname 0.0406 23 C18 4.9044 -9.1763 0.9649 C.3 1 noname -0.0316 24 N5 9.5331 -15.2060 -0.5870 N.3 1 noname -0.2915 25 C19 7.2913 -16.3300 -0.5660 C.3 1 noname -0.0427 26 C20 8.7372 -16.5870 -2.5429 C.3 1 noname -0.0427 27 C21 4.6863 -8.2513 2.1789 C.3 1 noname -0.0596 28 C22 3.8754 -8.7973 -0.1209 C.3 1 noname -0.0596 29 C23 10.4871 -14.2870 -1.2609 C.3 1 noname 0.0119 30 C24 10.2831 -16.3719 -0.0559 C.3 1 noname 0.0119 31 C25 11.6180 -13.8689 -0.3139 C.3 1 noname 0.0108 32 C26 11.4180 -15.9329 0.8760 C.3 1 noname 0.0108 33 N6 12.3449 -15.0668 0.1320 N.3 1 noname -0.3037 34 C27 13.4878 -14.6838 0.9781 C.3 1 noname -0.0132 35 H1 6.4395 -10.1585 -3.8140 H 1 noname 0.1375 36 H2 1.9687 -9.9704 -4.0360 H 1 noname 0.1552 37 H3 6.8824 -12.7313 -4.8099 H 1 noname 0.0639 38 H4 4.0415 -6.9805 -5.9049 H 1 noname 0.0868 39 H5 7.3103 -13.5162 -0.0561 H 1 noname 0.0633 40 H6 7.9074 -14.7511 -4.0239 H 1 noname 0.0626 41 H7 7.5443 -9.8483 -1.0520 H 1 noname 0.0579 42 H8 5.1684 -12.5962 0.6758 H 1 noname 0.0316 43 H9 4.1245 -11.6512 -0.3900 H 1 noname 0.0316 44 H10 7.0393 -9.0183 1.2789 H 1 noname 0.0315 45 H11 6.4243 -8.0464 -0.0640 H 1 noname 0.0315 46 H12 5.4344 -10.8482 2.2168 H 1 noname 0.0275 47 H13 3.7175 -10.7972 1.7758 H 1 noname 0.0275 48 H14 7.6662 -17.3049 -0.2589 H 1 noname 0.0252 49 H15 6.3823 -16.4969 -1.1489 H 1 noname 0.0252 50 H16 7.0392 -15.7580 0.3299 H 1 noname 0.0252 51 H17 7.8692 -16.8239 -3.1588 H 1 noname 0.0252 52 H18 9.0841 -17.5239 -2.1128 H 1 noname 0.0252 53 H19 9.5241 -16.1739 -3.1768 H 1 noname 0.0252 54 H20 3.6794 -8.3893 2.5729 H 1 noname 0.0236 55 H21 4.8113 -7.2103 1.8779 H 1 noname 0.0236 56 H22 5.4083 -8.4822 2.9639 H 1 noname 0.0236 57 H23 4.0074 -7.7523 -0.4019 H 1 noname 0.0236 58 H24 2.8654 -8.9372 0.2630 H 1 noname 0.0236 59 H25 4.0063 -9.4152 -1.0079 H 1 noname 0.0236 60 H26 9.9920 -13.3680 -1.5688 H 1 noname 0.0444 61 H27 10.9150 -14.7639 -2.1428 H 1 noname 0.0444 62 H28 10.7250 -16.9418 -0.8738 H 1 noname 0.0444 63 H29 9.6241 -17.0228 0.5140 H 1 noname 0.0444 64 H30 12.2929 -13.1999 -0.8508 H 1 noname 0.0443 65 H31 11.1969 -13.3359 0.5430 H 1 noname 0.0443 66 H32 11.9439 -16.8218 1.2230 H 1 noname 0.0443 67 H33 11.0009 -15.4059 1.7370 H 1 noname 0.0443 68 H34 14.0297 -15.5797 1.2871 H 1 noname 0.0394 69 H35 14.1658 -14.0448 0.4091 H 1 noname 0.0394 70 H36 13.1438 -14.1468 1.8631 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 11 2 18 10 38 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 39 1 24 14 18 1 25 14 40 1 26 15 19 3 27 16 20 1 28 16 41 1 29 17 21 1 30 17 42 1 31 17 43 1 32 18 22 1 33 20 23 1 34 20 44 1 35 20 45 1 36 21 23 1 37 21 46 1 38 21 47 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 30 1 46 25 48 1 47 25 49 1 48 25 50 1 49 26 51 1 50 26 52 1 51 26 53 1 52 27 54 1 53 27 55 1 54 27 56 1 55 28 57 1 56 28 58 1 57 28 59 1 58 29 31 1 59 29 60 1 60 29 61 1 61 30 32 1 62 30 62 1 63 30 63 1 64 31 33 1 65 31 64 1 66 31 65 1 67 32 33 1 68 32 66 1 69 32 67 1 70 33 34 1 71 34 68 1 72 34 69 1 73 34 70 1 @SUBSTRUCTURE 1 noname 1