@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446321 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 11.0490 -9.3505 1.1544 O.3 1 noname -0.2619 2 C1 10.6429 -10.1395 0.1204 C.2 1 noname 0.0399 3 C2 11.9260 -9.8685 2.1615 C.3 1 noname 0.0668 4 C3 9.7949 -11.2526 0.3085 C.2 1 noname 0.0293 5 C4 11.0629 -9.7985 -1.1775 C.2 1 noname -0.0180 6 C5 13.3480 -10.0845 1.6185 C.3 1 noname -0.0133 7 C6 11.9839 -8.8474 3.3065 C.3 1 noname -0.0133 8 N1 9.3498 -11.5975 1.5445 N.2 1 noname -0.2197 9 C7 9.3878 -12.0285 -0.8055 C.2 1 noname 0.0234 10 C8 10.6639 -10.5694 -2.2815 C.2 1 noname -0.0463 11 C9 14.2810 -10.5254 2.7566 C.3 1 noname 0.0004 12 C10 12.9439 -9.3384 4.3976 C.3 1 noname 0.0004 13 C11 8.5337 -12.6515 1.8116 C.2 1 noname 0.0109 14 C12 8.5408 -13.1285 -0.5804 C.2 1 noname -0.0327 15 C13 9.8298 -11.6845 -2.0974 C.2 1 noname -0.0455 16 N2 14.2970 -9.5134 3.8327 N.3 1 noname -0.3061 17 C14 8.1487 -12.9285 3.1527 C.2 1 noname -0.0584 18 C15 8.1147 -13.4425 0.7196 C.2 1 noname -0.0120 19 C16 15.2300 -9.9254 4.8958 C.3 1 noname -0.0133 20 N3 8.4696 -12.2644 4.2878 N.3 1 noname -0.1051 21 C17 7.3466 -13.9955 3.5708 C.2 1 noname 0.0334 22 C18 7.8976 -12.9204 5.3239 C.2 1 noname 0.0129 23 C19 9.2166 -11.1414 4.4838 C.2 1 noname -0.0634 24 N4 7.2016 -13.9834 4.9029 N.2 1 noname -0.2185 25 C20 8.0555 -12.4893 6.6490 C.2 1 noname 0.0276 26 C21 9.4166 -10.6623 5.7909 C.2 1 noname -0.0170 27 C22 8.8385 -11.3393 6.8810 C.2 1 noname 0.0526 28 O2 9.0785 -10.8262 8.1231 O.3 1 noname -0.2656 29 C23 8.5614 -11.4242 9.3162 C.3 1 noname 0.0768 30 C24 9.0354 -10.6131 10.5253 C.3 1 noname 0.0703 31 O3 8.5003 -11.1861 11.7154 O.3 1 noname -0.3821 32 C25 8.8353 -10.5390 12.9384 C.3 1 noname 0.0357 33 H1 11.5499 -10.8145 2.5545 H 1 noname 0.0609 34 H2 11.6659 -8.9874 -1.3185 H 1 noname 0.0650 35 H3 13.3329 -10.8545 0.8465 H 1 noname 0.0306 36 H4 13.7180 -9.1534 1.1875 H 1 noname 0.0306 37 H5 12.3349 -7.8893 2.9216 H 1 noname 0.0306 38 H6 10.9878 -8.7154 3.7306 H 1 noname 0.0306 39 H7 10.9808 -10.3194 -3.2185 H 1 noname 0.0623 40 H8 13.9429 -11.4874 3.1477 H 1 noname 0.0431 41 H9 15.2880 -10.6424 2.3536 H 1 noname 0.0431 42 H10 12.9739 -8.5943 5.1947 H 1 noname 0.0431 43 H11 12.5768 -10.2814 4.8077 H 1 noname 0.0431 44 H12 8.2297 -13.7085 -1.3614 H 1 noname 0.0630 45 H13 9.5448 -12.2374 -2.9084 H 1 noname 0.0629 46 H14 7.5016 -14.2475 0.8536 H 1 noname 0.0646 47 H15 15.2529 -9.1653 5.6779 H 1 noname 0.0394 48 H16 14.9189 -10.8774 5.3299 H 1 noname 0.0394 49 H17 16.2340 -10.0303 4.4828 H 1 noname 0.0394 50 H18 6.9295 -14.6985 2.9598 H 1 noname 0.0861 51 H19 9.6296 -10.6353 3.7049 H 1 noname 0.0797 52 H20 7.6165 -12.9993 7.4150 H 1 noname 0.0687 53 H21 9.9806 -9.8262 5.9450 H 1 noname 0.0663 54 H22 7.4703 -11.4242 9.2942 H 1 noname 0.0596 55 H23 8.9254 -12.4492 9.4142 H 1 noname 0.0596 56 H24 10.1254 -10.6291 10.5653 H 1 noname 0.0590 57 H25 8.6923 -9.5830 10.4243 H 1 noname 0.0590 58 H26 8.3662 -11.0720 13.7655 H 1 noname 0.0529 59 H27 9.9173 -10.5440 13.0765 H 1 noname 0.0529 60 H28 8.4742 -9.5099 12.9245 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 33 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 34 1 12 6 11 1 13 6 35 1 14 6 36 1 15 7 12 1 16 7 37 1 17 7 38 1 18 8 13 1 19 9 14 2 20 9 15 1 21 10 15 2 22 10 39 1 23 11 16 1 24 11 40 1 25 11 41 1 26 12 16 1 27 12 42 1 28 12 43 1 29 13 17 1 30 13 18 2 31 14 18 1 32 14 44 1 33 15 45 1 34 16 19 1 35 17 20 1 36 17 21 2 37 18 46 1 38 19 47 1 39 19 48 1 40 19 49 1 41 20 22 1 42 20 23 1 43 21 24 1 44 21 50 1 45 22 25 1 46 22 24 2 47 23 26 2 48 23 51 1 49 25 27 2 50 25 52 1 51 26 27 1 52 26 53 1 53 27 28 1 54 28 29 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 61 31 32 1 62 32 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1