@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3987 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 2.8821 -0.9000 1.4403 S.3 1 noname -0.0608 2 S2 3.6761 0.7968 2.3204 S.3 1 noname -0.0608 3 C1 1.1931 -0.5360 1.3014 C.2 1 noname -0.0584 4 C2 3.9310 0.3579 3.9763 C.2 1 noname -0.0584 5 N1 0.1942 -1.3169 1.7624 N.3 1 noname -0.0362 6 C3 0.6621 0.6179 0.7225 C.2 1 noname 0.0026 7 N2 4.7059 -0.6599 4.4094 N.3 1 noname -0.0362 8 C4 3.3840 1.0329 5.0674 C.2 1 noname 0.0026 9 C5 -0.9747 -0.7009 1.5045 C.2 1 noname -0.0719 10 C6 0.3461 -2.5658 2.4285 C.3 1 noname -0.0613 11 C7 -0.7178 0.5029 0.8515 C.2 1 noname -0.0225 12 C8 1.4070 1.7199 0.0915 C.3 1 noname -0.0243 13 C9 4.6838 -0.6608 5.7574 C.2 1 noname -0.0719 14 C10 5.4278 -1.5428 3.5565 C.3 1 noname -0.0613 15 C11 3.8679 0.3830 6.1953 C.2 1 noname -0.0225 16 C12 2.4640 2.1819 5.0154 C.3 1 noname -0.0243 17 C13 -2.2948 -1.0938 1.7905 C.2 1 noname -0.0417 18 C14 -1.7608 1.3509 0.4446 C.2 1 noname -0.0384 19 C15 1.3360 3.0089 0.9305 C.3 1 noname -0.0398 20 C16 5.3208 -1.5037 6.6874 C.2 1 noname -0.0417 21 C17 3.6508 0.6200 7.5643 C.2 1 noname -0.0384 22 C18 1.0780 1.7610 4.4925 C.3 1 noname -0.0398 23 C19 -3.3518 -0.2488 1.3986 C.2 1 noname -0.0508 24 C20 -3.0868 0.9650 0.7286 C.2 1 noname -0.0538 25 C21 2.1639 4.1269 0.2766 C.3 1 noname 0.0338 26 C22 5.1147 -1.2767 8.0624 C.2 1 noname -0.0508 27 C23 4.2848 -0.2218 8.4983 C.2 1 noname -0.0538 28 C24 0.1299 2.9710 4.4636 C.3 1 noname 0.0338 29 C25 2.1399 5.3119 1.0866 C.2 1 noname 0.1348 30 C26 -1.1079 2.6471 3.8106 C.2 1 noname 0.1348 31 O1 1.6878 6.3569 0.6497 O.2 1 noname -0.2559 32 O2 2.6138 5.2859 2.3176 O.3 1 noname -0.2189 33 O3 -1.5050 3.3181 2.8727 O.2 1 noname -0.2559 34 O4 -1.8270 1.6142 4.2036 O.3 1 noname -0.2189 35 H1 1.3980 -2.8398 2.5205 H 1 noname 0.0436 36 H2 -0.0868 -2.5018 3.4274 H 1 noname 0.0436 37 H3 -0.1698 -3.3448 1.8655 H 1 noname 0.0436 38 H4 0.9930 1.9089 -0.9003 H 1 noname 0.0317 39 H5 2.4529 1.4369 -0.0233 H 1 noname 0.0317 40 H6 6.0318 -2.2478 4.1285 H 1 noname 0.0436 41 H7 4.7308 -2.1077 2.9386 H 1 noname 0.0436 42 H8 6.0908 -0.9658 2.9096 H 1 noname 0.0436 43 H9 2.8839 2.9480 4.3615 H 1 noname 0.0317 44 H10 2.3429 2.6069 6.0124 H 1 noname 0.0317 45 H11 -2.4838 -1.9737 2.2725 H 1 noname 0.0642 46 H12 -1.5678 2.2289 -0.0363 H 1 noname 0.0629 47 H13 1.7349 2.8159 1.9255 H 1 noname 0.0275 48 H14 0.3000 3.3399 1.0186 H 1 noname 0.0275 49 H15 5.9187 -2.2686 6.3764 H 1 noname 0.0642 50 H16 3.0488 1.3820 7.8784 H 1 noname 0.0629 51 H17 0.6569 0.9941 5.1465 H 1 noname 0.0275 52 H18 1.1739 1.3500 3.4886 H 1 noname 0.0275 53 H19 -4.3158 -0.5168 1.5976 H 1 noname 0.0623 54 H20 -3.8598 1.5680 0.4477 H 1 noname 0.0622 55 H21 1.7559 4.3459 -0.7112 H 1 noname 0.0372 56 H22 3.1978 3.7969 0.1687 H 1 noname 0.0372 57 H23 5.5696 -1.8796 8.7484 H 1 noname 0.0623 58 H24 4.1417 -0.0688 9.4963 H 1 noname 0.0622 59 H25 -0.0820 3.2830 5.4866 H 1 noname 0.0372 60 H26 0.6119 3.7950 3.9346 H 1 noname 0.0372 61 H27 2.5537 6.1479 2.7786 H 1 noname 0.2213 62 H28 -2.6230 1.4602 3.6537 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 35 1 19 10 36 1 20 10 37 1 21 11 18 1 22 12 19 1 23 12 38 1 24 12 39 1 25 13 20 1 26 13 15 2 27 14 40 1 28 14 41 1 29 14 42 1 30 15 21 1 31 16 22 1 32 16 43 1 33 16 44 1 34 17 23 2 35 17 45 1 36 18 24 2 37 18 46 1 38 19 25 1 39 19 47 1 40 19 48 1 41 20 26 2 42 20 49 1 43 21 27 2 44 21 50 1 45 22 28 1 46 22 51 1 47 22 52 1 48 23 24 1 49 23 53 1 50 24 54 1 51 25 29 1 52 25 55 1 53 25 56 1 54 26 27 1 55 26 57 1 56 27 58 1 57 28 30 1 58 28 59 1 59 28 60 1 60 29 31 2 61 29 32 1 62 30 33 2 63 30 34 1 64 32 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1