@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446172 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 9.4978 -7.8223 3.6861 O.2 1 noname -0.2922 2 C1 8.3987 -7.4062 3.2571 C.2 1 noname 0.0279 3 N1 7.3106 -7.9412 3.8272 N.3 1 noname -0.0838 4 C2 8.3426 -6.4722 2.1991 C.2 1 noname 0.0326 5 C3 9.4336 -6.0311 1.4551 C.2 1 noname 0.0009 6 C4 7.2436 -5.8341 1.6131 C.2 1 noname 0.0553 7 N2 8.9886 -5.2190 0.4751 N.3 1 noname -0.0133 8 N3 10.7137 -6.3861 1.6681 N.3 1 noname -0.1242 9 N4 7.6995 -5.1131 0.5751 N.2 1 noname -0.3378 10 C5 5.8774 -5.8311 1.9742 C.2 1 noname -0.0223 11 C6 9.7706 -4.5590 -0.5348 C.3 1 noname -0.0124 12 C7 4.8924 -5.9400 0.9702 C.2 1 noname -0.0167 13 C8 5.4674 -5.6450 3.3123 C.2 1 noname -0.0227 14 C9 10.7926 -3.5979 0.1072 C.3 1 noname -0.0421 15 C10 10.5046 -5.5889 -1.4168 C.3 1 noname -0.0421 16 C11 8.8685 -3.7169 -1.4638 C.3 1 noname -0.0421 17 C12 3.5203 -5.9070 1.2933 C.2 1 noname -0.0416 18 C13 4.1043 -5.6110 3.6484 C.2 1 noname -0.0351 19 C14 3.1222 -5.7439 2.6483 C.2 1 noname -0.0206 20 C15 2.5382 -6.0329 0.2893 C.2 1 noname -0.0372 21 C16 1.7501 -5.7129 2.9734 C.2 1 noname -0.0167 22 C17 1.1751 -6.0019 0.6253 C.2 1 noname -0.0275 23 C18 0.7801 -5.8429 1.9644 C.2 1 noname 0.0030 24 O2 -0.5349 -5.8148 2.2755 O.3 1 noname -0.2855 25 H1 6.4245 -7.7081 3.5152 H 1 noname 0.1274 26 H2 7.4166 -8.5862 4.5432 H 1 noname 0.1274 27 H3 10.9307 -6.9881 2.3992 H 1 noname 0.1256 28 H4 11.4167 -6.0430 1.0972 H 1 noname 0.1256 29 H5 5.1774 -6.0520 -0.0067 H 1 noname 0.0636 30 H6 6.1604 -5.5250 4.0524 H 1 noname 0.0629 31 H7 11.3285 -3.0538 -0.6717 H 1 noname 0.0253 32 H8 10.2715 -2.8838 0.7453 H 1 noname 0.0253 33 H9 11.5145 -4.1499 0.7073 H 1 noname 0.0253 34 H10 11.0265 -5.0789 -2.2268 H 1 noname 0.0253 35 H11 11.2326 -6.1479 -0.8307 H 1 noname 0.0253 36 H12 9.7815 -6.2869 -1.8427 H 1 noname 0.0253 37 H13 9.4715 -3.2188 -2.2238 H 1 noname 0.0253 38 H14 8.1394 -4.3619 -1.9568 H 1 noname 0.0253 39 H15 8.3384 -2.9618 -0.8807 H 1 noname 0.0253 40 H16 3.8342 -5.4809 4.6254 H 1 noname 0.0629 41 H17 2.8092 -6.1489 -0.6886 H 1 noname 0.0630 42 H18 1.4511 -5.5949 3.9425 H 1 noname 0.0656 43 H19 0.4690 -6.0949 -0.1055 H 1 noname 0.0650 44 H20 -0.7260 -5.7038 3.2295 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 3 26 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 27 1 15 8 28 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 29 1 23 13 18 2 24 13 30 1 25 14 31 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 20 2 36 18 19 1 37 18 40 1 38 19 21 2 39 20 22 1 40 20 41 1 41 21 23 1 42 21 42 1 43 22 23 2 44 22 43 1 45 23 24 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1