@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441148 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 10.5810 -11.8308 -0.7089 S.3 1 noname -0.2183 2 C1 10.3449 -13.4609 -0.1628 C.2 1 noname 0.0930 3 C2 12.2650 -12.2108 -0.8068 C.2 1 noname 0.0048 4 N1 11.4619 -14.1978 -0.0747 N.2 1 noname -0.2209 5 N2 9.1548 -14.0088 0.1632 N.3 1 noname 0.0582 6 C3 12.5559 -13.5158 -0.4328 C.2 1 noname 0.0292 7 C4 7.9516 -13.3888 0.1122 C.2 1 noname 0.0540 8 C5 13.8949 -14.1078 -0.4197 C.3 1 noname 0.0385 9 N3 7.7996 -12.0986 -0.2926 N.2 1 noname -0.2468 10 C6 6.8086 -14.1207 0.4863 C.2 1 noname 0.0311 11 C7 6.5985 -11.4715 -0.3545 C.2 1 noname -0.0181 12 O1 6.9275 -15.4068 0.9084 O.3 1 noname -0.2604 13 C8 5.5495 -13.4997 0.4334 C.2 1 noname -0.0130 14 C9 5.4354 -12.1665 0.0104 C.2 1 noname -0.0412 15 C10 6.5944 -16.4537 -0.0065 C.3 1 noname 0.0807 16 C11 6.9314 -17.7528 0.6044 C.2 1 noname -0.0005 17 C12 8.2694 -18.0667 0.9305 C.2 1 noname 0.0293 18 C13 5.9193 -18.6978 0.8675 C.2 1 noname -0.0416 19 N4 9.2684 -17.1797 0.6835 N.2 1 noname -0.2441 20 C14 8.5854 -19.3187 1.5216 C.2 1 noname 0.0111 21 C15 6.2313 -19.9378 1.4506 C.2 1 noname -0.0559 22 C16 10.5694 -17.4256 0.9776 C.2 1 noname -0.0069 23 C17 9.9304 -19.5947 1.8347 C.2 1 noname -0.0314 24 C18 7.5603 -20.2497 1.7787 C.2 1 noname -0.0399 25 C19 10.9304 -18.6476 1.5647 C.2 1 noname -0.0301 26 H1 12.9720 -11.5407 -1.1108 H 1 noname 0.0759 27 H2 9.1617 -14.9339 0.4582 H 1 noname 0.1382 28 H3 14.6429 -13.3847 -0.7477 H 1 noname 0.0296 29 H4 14.1329 -14.4357 0.5923 H 1 noname 0.0296 30 H5 13.9139 -14.9688 -1.0887 H 1 noname 0.0296 31 H6 6.5424 -10.5014 -0.6655 H 1 noname 0.0839 32 H7 4.7144 -14.0187 0.7064 H 1 noname 0.0651 33 H8 4.5243 -11.7095 -0.0284 H 1 noname 0.0639 34 H9 7.1664 -16.3417 -0.9305 H 1 noname 0.0624 35 H10 5.5303 -16.4007 -0.2465 H 1 noname 0.0624 36 H11 4.9482 -18.4847 0.6365 H 1 noname 0.0627 37 H12 5.4892 -20.6128 1.6366 H 1 noname 0.0622 38 H13 11.2824 -16.7255 0.7717 H 1 noname 0.0839 39 H14 10.1904 -20.4867 2.2617 H 1 noname 0.0630 40 H15 7.7743 -21.1537 2.2018 H 1 noname 0.0629 41 H16 11.9054 -18.8446 1.7908 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 26 1 7 4 6 1 8 5 7 1 9 5 27 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 28 1 14 8 29 1 15 8 30 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 31 1 21 12 15 1 22 13 14 1 23 13 32 1 24 14 33 1 25 15 16 1 26 15 34 1 27 15 35 1 28 16 17 1 29 16 18 2 30 17 19 2 31 17 20 1 32 18 21 1 33 18 36 1 34 19 22 1 35 20 23 2 36 20 24 1 37 21 24 2 38 21 37 1 39 22 25 2 40 22 38 1 41 23 25 1 42 23 39 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1