@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440166 38 40 1 SMALL USER_CHARGES @ATOM 1 S1 12.6851 -5.1515 -1.1733 S.3 1 noname -0.1832 2 C1 11.3451 -5.3534 -0.0883 C.2 1 noname 0.0854 3 C2 12.6531 -3.4725 -0.7662 C.2 1 noname 0.0454 4 N1 10.9381 -4.2185 0.5096 N.2 1 noname -0.2149 5 C3 10.7431 -6.6083 0.1407 C.2 1 noname -0.0352 6 C4 11.6581 -3.1505 0.1436 C.2 1 noname 0.0421 7 C5 9.6581 -6.7463 1.0347 C.2 1 noname -0.0134 8 C6 11.2211 -7.7573 -0.5231 C.2 1 noname -0.0134 9 C7 11.4190 -1.8005 0.6587 C.3 1 noname 0.0444 10 C8 9.0690 -8.0022 1.2588 C.2 1 noname -0.0195 11 C9 10.6300 -9.0121 -0.2991 C.2 1 noname -0.0195 12 S2 11.0240 -0.6845 -0.7011 S.3 1 noname -0.0320 13 C10 9.5520 -9.1471 0.5928 C.2 1 noname 0.0161 14 C11 10.7930 0.8484 0.0728 C.2 1 noname 0.0777 15 O1 9.0359 -10.4010 0.7598 O.3 1 noname -0.2757 16 N2 10.4989 1.9395 -0.6740 N.2 1 noname -0.2615 17 N3 10.9009 0.9775 1.4179 N.2 1 noname -0.2615 18 C12 7.9659 -10.6760 1.6689 C.3 1 noname 0.0423 19 C13 10.3108 3.1555 -0.1090 C.2 1 noname 0.0379 20 C14 10.7219 2.1695 2.0319 C.2 1 noname 0.0379 21 N4 10.0238 4.2005 -0.8949 N.3 1 noname -0.1151 22 C15 10.4168 3.3115 1.2789 C.2 1 noname -0.0235 23 N5 10.8388 2.2416 3.3639 N.3 1 noname -0.1151 24 H1 13.3020 -2.7885 -1.1572 H 1 noname 0.0759 25 H2 9.2880 -5.9333 1.5297 H 1 noname 0.0630 26 H3 12.0030 -7.6942 -1.1761 H 1 noname 0.0630 27 H4 12.3120 -1.4444 1.1738 H 1 noname 0.0451 28 H5 10.5850 -1.8184 1.3617 H 1 noname 0.0451 29 H6 8.2870 -8.0771 1.9088 H 1 noname 0.0650 30 H7 10.9889 -9.8330 -0.7880 H 1 noname 0.0650 31 H8 7.7398 -11.7409 1.6319 H 1 noname 0.0535 32 H9 8.2579 -10.4119 2.6869 H 1 noname 0.0535 33 H10 7.0749 -10.1150 1.3839 H 1 noname 0.0535 34 H11 9.8858 5.0795 -0.5078 H 1 noname 0.1257 35 H12 9.9547 4.0765 -1.8538 H 1 noname 0.1257 36 H13 10.2768 4.2205 1.7240 H 1 noname 0.0689 37 H14 11.0498 1.4427 3.8719 H 1 noname 0.1257 38 H15 10.7148 3.0876 3.8209 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 24 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 25 1 13 8 11 2 14 8 26 1 15 9 12 1 16 9 27 1 17 9 28 1 18 10 13 2 19 10 29 1 20 11 13 1 21 11 30 1 22 12 14 1 23 13 15 1 24 14 16 2 25 14 17 1 26 15 18 1 27 16 19 1 28 17 20 2 29 18 31 1 30 18 32 1 31 18 33 1 32 19 21 1 33 19 22 2 34 20 23 1 35 20 22 1 36 21 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 23 38 1 @SUBSTRUCTURE 1 noname 1