@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446176 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.1010 -7.2533 3.3567 O.2 1 noname -0.2922 2 C1 5.6549 -6.1572 2.9508 C.2 1 noname 0.0279 3 N1 4.4669 -5.7882 3.4498 N.3 1 noname -0.0838 4 C2 6.3559 -5.4072 1.9818 C.2 1 noname 0.0322 5 C3 7.4899 -5.8382 1.2999 C.2 1 noname -0.0002 6 C4 6.0818 -4.1461 1.4369 C.2 1 noname 0.0550 7 N2 7.8118 -4.9021 0.3919 N.3 1 noname -0.0148 8 N3 8.1328 -7.0051 1.4869 N.3 1 noname -0.1245 9 N4 6.9848 -3.9091 0.4689 N.2 1 noname -0.3389 10 C5 5.1018 -3.1921 1.7869 C.2 1 noname -0.0221 11 C6 8.8818 -4.9541 -0.5440 C.3 1 noname -0.0139 12 C7 4.8597 -2.8470 3.1349 C.2 1 noname -0.0141 13 C8 4.3948 -2.5120 0.7739 C.2 1 noname -0.0231 14 C9 8.3327 -4.9900 -1.9799 C.3 1 noname 0.0163 15 C10 3.8977 -1.8740 3.4720 C.2 1 noname -0.0315 16 C11 3.4347 -1.5370 1.0959 C.2 1 noname -0.0372 17 N5 7.3477 -6.0760 -2.1639 N.3 1 noname -0.2970 18 C12 3.1756 -1.2129 2.4410 C.2 1 noname -0.0280 19 C13 3.6457 -1.5459 4.8201 C.2 1 noname -0.0464 20 C14 7.9987 -7.4040 -2.1599 C.3 1 noname 0.0219 21 C15 6.6276 -5.8840 -3.4389 C.3 1 noname 0.0219 22 C16 2.2146 -0.2379 2.7791 C.2 1 noname -0.0454 23 C17 2.6846 -0.5739 5.1441 C.2 1 noname -0.0569 24 C18 6.9436 -8.5049 -2.3448 C.3 1 noname 0.0595 25 C19 5.5746 -6.9869 -3.6178 C.3 1 noname 0.0595 26 C20 1.9705 0.0781 4.1261 C.2 1 noname -0.0568 27 O2 6.2066 -8.2629 -3.5398 O.3 1 noname -0.3786 28 H1 4.0328 -4.9791 3.1448 H 1 noname 0.1274 29 H2 4.0308 -6.3531 4.1059 H 1 noname 0.1274 30 H3 7.8128 -7.6271 2.1609 H 1 noname 0.1256 31 H4 8.9108 -7.2241 0.9529 H 1 noname 0.1256 32 H5 9.5107 -5.8280 -0.3759 H 1 noname 0.0504 33 H6 9.4997 -4.0640 -0.4229 H 1 noname 0.0504 34 H7 5.3917 -3.3060 3.8780 H 1 noname 0.0636 35 H8 4.5687 -2.7280 -0.2099 H 1 noname 0.0629 36 H9 7.8497 -4.0299 -2.1719 H 1 noname 0.0447 37 H10 9.1607 -5.1060 -2.6809 H 1 noname 0.0447 38 H11 2.9297 -1.0669 0.3430 H 1 noname 0.0629 39 H12 4.1576 -2.0109 5.5721 H 1 noname 0.0629 40 H13 8.7286 -7.4679 -2.9678 H 1 noname 0.0454 41 H14 8.5036 -7.5749 -1.2098 H 1 noname 0.0454 42 H15 6.1216 -4.9179 -3.4358 H 1 noname 0.0454 43 H16 7.3276 -5.9179 -4.2758 H 1 noname 0.0454 44 H17 1.6886 0.2461 2.0491 H 1 noname 0.0629 45 H18 2.5046 -0.3419 6.1211 H 1 noname 0.0622 46 H19 7.4366 -9.4749 -2.4138 H 1 noname 0.0579 47 H20 6.2666 -8.5069 -1.4888 H 1 noname 0.0579 48 H21 4.8205 -6.9019 -2.8328 H 1 noname 0.0579 49 H22 5.0935 -6.8799 -4.5897 H 1 noname 0.0579 50 H23 1.2735 0.7842 4.3652 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 28 1 5 3 29 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 30 1 15 8 31 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 32 1 20 11 33 1 21 12 15 1 22 12 34 1 23 13 16 2 24 13 35 1 25 14 17 1 26 14 36 1 27 14 37 1 28 15 18 1 29 15 19 2 30 16 18 1 31 16 38 1 32 17 20 1 33 17 21 1 34 18 22 2 35 19 23 1 36 19 39 1 37 20 24 1 38 20 40 1 39 20 41 1 40 21 25 1 41 21 42 1 42 21 43 1 43 22 26 1 44 22 44 1 45 23 26 2 46 23 45 1 47 24 27 1 48 24 46 1 49 24 47 1 50 25 27 1 51 25 48 1 52 25 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1