@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443140 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 32.6593 -22.4145 -4.1877 O.2 1 noname -0.2593 2 C1 31.4933 -22.7995 -3.9327 C.2 1 noname 0.1185 3 N1 31.2512 -23.9185 -3.2106 N.3 1 noname -0.1265 4 C2 30.4212 -22.0574 -4.4286 C.2 1 noname 0.0167 5 C3 32.2332 -24.7374 -2.7736 C.2 1 noname -0.0126 6 N2 29.1151 -22.3294 -4.2456 N.2 1 noname -0.1876 7 N3 30.5562 -20.9543 -5.1786 N.3 1 noname 0.0350 8 C4 32.7692 -24.6294 -1.4705 C.2 1 noname -0.0157 9 C5 32.7392 -25.7024 -3.6666 C.2 1 noname -0.0304 10 C6 28.4320 -21.3703 -4.8926 C.2 1 noname 0.0621 11 C7 29.3391 -20.4983 -5.4816 C.2 1 noname 0.0075 12 C8 32.3091 -23.6943 -0.5554 C.2 1 noname -0.0418 13 C9 33.8122 -25.4934 -1.0884 C.2 1 noname -0.0362 14 C10 33.7922 -26.5404 -3.2825 C.2 1 noname -0.0479 15 C11 29.0690 -19.4432 -6.1815 C.1 1 noname 0.0796 16 C12 32.9101 -22.4992 -0.4603 C.2 1 noname -0.0645 17 C13 31.1960 -24.0743 0.2956 C.3 1 noname -0.0270 18 C14 34.3352 -26.4424 -1.9914 C.2 1 noname -0.0456 19 N4 28.8360 -18.5081 -6.8025 N.1 1 noname -0.1742 20 C15 32.5211 -21.4751 0.4817 C.3 1 noname -0.0293 21 C16 30.9350 -23.1102 1.4677 C.3 1 noname -0.0437 22 C17 35.4682 -27.2934 -1.5823 C.3 1 noname 0.0235 23 C18 31.0890 -21.6451 1.0297 C.3 1 noname -0.0316 24 N5 36.5552 -26.4733 -1.0052 N.3 1 noname -0.2965 25 C19 30.8779 -20.7190 2.2458 C.3 1 noname -0.0596 26 C20 30.0439 -21.2720 -0.0432 C.3 1 noname -0.0596 27 C21 37.2402 -25.6562 -2.0292 C.3 1 noname 0.0114 28 C22 37.5292 -27.3403 -0.3212 C.3 1 noname 0.0114 29 C23 38.3102 -24.7881 -1.3581 C.3 1 noname 0.0112 30 C24 38.6032 -26.4713 0.3428 C.3 1 noname 0.0112 31 N6 39.2891 -25.6541 -0.6781 N.3 1 noname -0.2984 32 C25 40.3641 -24.8421 -0.0740 C.3 1 noname 0.0216 33 C26 41.6132 -25.7091 0.1220 C.3 1 noname 0.0559 34 O2 42.6781 -24.9070 0.6080 O.3 1 noname -0.3949 35 H1 30.3271 -24.1675 -3.0446 H 1 noname 0.1375 36 H2 31.3991 -20.5612 -5.4506 H 1 noname 0.1552 37 H3 32.3511 -25.7794 -4.6076 H 1 noname 0.0639 38 H4 27.4119 -21.2963 -4.9395 H 1 noname 0.0868 39 H5 34.2222 -25.4124 -0.1533 H 1 noname 0.0632 40 H6 34.1712 -27.2144 -3.9475 H 1 noname 0.0626 41 H7 33.6891 -22.2982 -1.0453 H 1 noname 0.0579 42 H8 31.3900 -25.0613 0.7217 H 1 noname 0.0316 43 H9 30.2939 -24.1382 -0.3143 H 1 noname 0.0316 44 H10 33.2260 -21.5031 1.3147 H 1 noname 0.0315 45 H11 32.6000 -20.4980 0.0017 H 1 noname 0.0315 46 H12 31.6560 -23.3182 2.2598 H 1 noname 0.0275 47 H13 29.9309 -23.2782 1.8588 H 1 noname 0.0275 48 H14 35.1061 -27.9924 -0.8242 H 1 noname 0.0481 49 H15 35.8532 -27.8734 -2.4243 H 1 noname 0.0481 50 H16 29.8788 -20.8730 2.6589 H 1 noname 0.0236 51 H17 30.9758 -19.6759 1.9409 H 1 noname 0.0236 52 H18 31.6169 -20.9340 3.0179 H 1 noname 0.0236 53 H19 30.1718 -20.2280 -0.3332 H 1 noname 0.0236 54 H20 29.0388 -21.4060 0.3598 H 1 noname 0.0236 55 H21 30.1578 -21.8960 -0.9282 H 1 noname 0.0236 56 H22 36.5271 -24.9972 -2.5272 H 1 noname 0.0444 57 H23 37.7081 -26.3002 -2.7762 H 1 noname 0.0444 58 H24 37.9962 -28.0233 -1.0332 H 1 noname 0.0444 59 H25 37.0211 -27.9203 0.4518 H 1 noname 0.0444 60 H26 38.8111 -24.1961 -2.1261 H 1 noname 0.0443 61 H27 37.8361 -24.1141 -0.6411 H 1 noname 0.0443 62 H28 38.1301 -25.8252 1.0859 H 1 noname 0.0443 63 H29 39.3131 -27.1263 0.8449 H 1 noname 0.0443 64 H30 40.6321 -24.0240 -0.7440 H 1 noname 0.0454 65 H31 40.0431 -24.4200 0.8810 H 1 noname 0.0454 66 H32 41.4121 -26.5071 0.8361 H 1 noname 0.0576 67 H33 41.8971 -26.1451 -0.8359 H 1 noname 0.0576 68 H34 43.5161 -25.3970 0.7451 H 1 noname 0.2100 @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 48 1 41 22 49 1 42 23 25 1 43 23 26 1 44 24 27 1 45 24 28 1 46 25 50 1 47 25 51 1 48 25 52 1 49 26 53 1 50 26 54 1 51 26 55 1 52 27 29 1 53 27 56 1 54 27 57 1 55 28 30 1 56 28 58 1 57 28 59 1 58 29 31 1 59 29 60 1 60 29 61 1 61 30 31 1 62 30 62 1 63 30 63 1 64 31 32 1 65 32 33 1 66 32 64 1 67 32 65 1 68 33 34 1 69 33 66 1 70 33 67 1 71 34 68 1 @SUBSTRUCTURE 1 noname 1