@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444524 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 21.6479 -9.9852 0.7927 O.2 1 noname -0.2917 2 C1 21.1598 -8.9652 0.2568 C.2 1 noname 0.0297 3 N1 21.9078 -7.8622 0.0408 N.3 1 noname -0.0722 4 C2 19.8148 -8.9671 -0.1241 C.2 1 noname 0.0441 5 C3 23.2747 -7.7511 0.4128 C.3 1 noname 0.0144 6 C4 18.7948 -8.6041 0.7819 C.2 1 noname 0.1060 7 C5 19.4497 -9.3381 -1.4320 C.2 1 noname 0.0198 8 C6 23.4417 -7.7371 1.9449 C.3 1 noname -0.0358 9 C7 23.8287 -6.4391 -0.1710 C.3 1 noname -0.0358 10 O2 19.0387 -8.2230 2.0709 O.3 1 noname -0.1690 11 N2 17.5027 -8.6460 0.3759 N.2 1 noname -0.1757 12 C8 18.0997 -9.3540 -1.8140 C.2 1 noname 0.0135 13 C9 24.9206 -7.5680 2.3259 C.3 1 noname -0.0365 14 C10 25.3076 -6.2620 0.2059 C.3 1 noname -0.0365 15 C11 19.6577 -7.0490 2.4119 C.2 1 noname 0.0092 16 C12 17.1157 -8.9980 -0.8779 C.2 1 noname 0.0803 17 C13 25.4775 -6.2650 1.7340 C.3 1 noname 0.0041 18 C14 19.7876 -5.9380 1.5510 C.2 1 noname -0.0118 19 C15 20.1876 -6.9640 3.7110 C.2 1 noname -0.0118 20 O3 15.8067 -9.0469 -1.2669 O.3 1 noname -0.1747 21 N3 26.8975 -6.1490 2.0670 N.3 1 noname -0.3277 22 C16 20.4665 -4.7829 1.9731 C.2 1 noname -0.0240 23 C17 20.8596 -5.8059 4.1370 C.2 1 noname -0.0240 24 C18 14.7606 -8.5759 -0.5219 C.2 1 noname 0.0092 25 C19 21.0175 -4.7019 3.2701 C.2 1 noname -0.0300 26 C20 13.5756 -9.3308 -0.5188 C.2 1 noname -0.0120 27 C21 14.7976 -7.3609 0.1921 C.2 1 noname -0.0120 28 C22 21.7145 -3.5459 3.6912 C.2 1 noname -0.0786 29 C23 12.4526 -8.8978 0.2071 C.2 1 noname -0.0241 30 C24 13.6766 -6.9278 0.9201 C.2 1 noname -0.0241 31 N4 22.2964 -2.7439 2.8402 N.2 1 noname -0.2748 32 N5 21.8154 -3.2179 4.9882 N.3 1 noname -0.1375 33 C25 12.4876 -7.6908 0.9412 C.2 1 noname -0.0302 34 C26 11.3615 -7.2547 1.6772 C.2 1 noname -0.0787 35 N6 10.1495 -7.6497 1.3863 N.2 1 noname -0.2748 36 N7 11.4785 -6.4117 2.7152 N.3 1 noname -0.1375 37 H1 21.4898 -7.1071 -0.3990 H 1 noname 0.1316 38 H2 23.8377 -8.5871 -0.0080 H 1 noname 0.0469 39 H3 20.1637 -9.6040 -2.1120 H 1 noname 0.0633 40 H4 22.8697 -6.9090 2.3639 H 1 noname 0.0283 41 H5 23.0756 -8.6710 2.3689 H 1 noname 0.0283 42 H6 23.7406 -6.4600 -1.2570 H 1 noname 0.0283 43 H7 23.2556 -5.5950 0.2159 H 1 noname 0.0283 44 H8 17.8357 -9.6270 -2.7609 H 1 noname 0.0667 45 H9 25.0076 -7.5390 3.4120 H 1 noname 0.0283 46 H10 25.4896 -8.4170 1.9450 H 1 noname 0.0283 47 H11 25.8895 -7.0770 -0.2269 H 1 noname 0.0283 48 H12 25.6685 -5.3150 -0.1970 H 1 noname 0.0283 49 H13 24.9415 -5.4150 2.1600 H 1 noname 0.0462 50 H14 19.3956 -5.9689 0.6091 H 1 noname 0.0650 51 H15 20.0946 -7.7559 4.3480 H 1 noname 0.0650 52 H16 27.2144 -5.2459 1.7060 H 1 noname 0.1186 53 H17 26.9595 -6.0979 3.0860 H 1 noname 0.1186 54 H18 20.5525 -3.9989 1.3241 H 1 noname 0.0631 55 H19 21.2465 -5.7819 5.0821 H 1 noname 0.0631 56 H20 13.5306 -10.2048 -1.0438 H 1 noname 0.0650 57 H21 15.6405 -6.7868 0.1821 H 1 noname 0.0650 58 H22 11.6106 -9.4747 0.1992 H 1 noname 0.0631 59 H23 13.7335 -6.0448 1.4302 H 1 noname 0.0631 60 H24 22.2624 -2.9228 1.9233 H 1 noname 0.1888 61 H25 22.3014 -2.4188 5.2442 H 1 noname 0.1257 62 H26 21.4004 -3.7728 5.6662 H 1 noname 0.1257 63 H27 10.0034 -8.2346 0.6723 H 1 noname 0.1888 64 H28 12.3504 -6.0867 2.9853 H 1 noname 0.1257 65 H29 10.6845 -6.1317 3.1963 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 38 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 39 1 15 8 13 1 16 8 40 1 17 8 41 1 18 9 14 1 19 9 42 1 20 9 43 1 21 10 15 1 22 11 16 2 23 12 16 1 24 12 44 1 25 13 17 1 26 13 45 1 27 13 46 1 28 14 17 1 29 14 47 1 30 14 48 1 31 15 18 2 32 15 19 1 33 16 20 1 34 17 21 1 35 17 49 1 36 18 22 1 37 18 50 1 38 19 23 2 39 19 51 1 40 20 24 1 41 21 52 1 42 21 53 1 43 22 25 2 44 22 54 1 45 23 25 1 46 23 55 1 47 24 26 2 48 24 27 1 49 25 28 1 50 26 29 1 51 26 56 1 52 27 30 2 53 27 57 1 54 28 31 2 55 28 32 1 56 29 33 2 57 29 58 1 58 30 33 1 59 30 59 1 60 31 60 1 61 32 61 1 62 32 62 1 63 33 34 1 64 34 35 2 65 34 36 1 66 35 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1