@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3950 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8763 0.0000 0.0870 O.3 1 noname -0.2841 2 C1 -1.7774 0.7109 0.4270 C.2 1 noname 0.0113 3 C2 -1.7755 2.1299 0.4291 C.2 1 noname -0.0107 4 C3 -0.6166 -0.0059 0.7761 C.2 1 noname 0.0197 5 C4 -0.6006 2.8259 0.7931 C.2 1 noname -0.0250 6 C5 -2.9625 2.9199 0.0591 C.3 1 noname 0.0117 7 C6 0.5342 0.7090 1.1321 C.2 1 noname 0.0094 8 C7 0.5502 2.1010 1.1551 C.2 1 noname -0.0574 9 N1 1.7411 0.2481 1.4771 N.2 1 noname -0.2422 10 N2 1.7891 2.4870 1.5291 N.3 1 noname -0.0242 11 C8 2.4890 1.3431 1.7082 C.2 1 noname -0.0356 12 C9 2.2800 3.7560 1.7071 C.2 1 noname -0.0236 13 C10 3.5869 4.0880 1.2802 C.2 1 noname -0.0550 14 C11 1.5110 4.7580 2.3421 C.2 1 noname -0.0550 15 C12 4.1018 5.3820 1.4662 C.2 1 noname -0.0619 16 C13 2.0230 6.0530 2.5292 C.2 1 noname -0.0619 17 C14 3.3188 6.3659 2.0902 C.2 1 noname -0.0853 18 H1 -3.6623 0.5330 -0.1468 H 1 noname 0.2182 19 H2 -0.6116 -1.0268 0.7671 H 1 noname 0.0673 20 H3 -0.5896 3.8459 0.7841 H 1 noname 0.0647 21 H4 -3.8095 2.2870 -0.2017 H 1 noname 0.0280 22 H5 -3.2515 3.5559 0.8971 H 1 noname 0.0280 23 H6 -2.7255 3.5499 -0.7987 H 1 noname 0.0280 24 H7 3.4670 1.3011 1.9992 H 1 noname 0.1019 25 H8 4.1678 3.3861 0.8213 H 1 noname 0.0642 26 H9 0.5750 4.5440 2.6862 H 1 noname 0.0642 27 H10 5.0447 5.6070 1.1473 H 1 noname 0.0623 28 H11 1.4550 6.7639 2.9902 H 1 noname 0.0623 29 H12 3.6918 7.3059 2.2262 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 18 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 19 1 9 5 8 2 10 5 20 1 11 6 21 1 12 6 22 1 13 6 23 1 14 7 9 1 15 7 8 1 16 8 10 1 17 9 11 2 18 10 12 1 19 10 11 1 20 11 24 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 25 1 25 14 16 2 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1