@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443178 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 18.6122 -15.1778 1.3408 S.3 1 noname -0.1496 2 C1 18.1892 -13.5018 1.5278 C.2 1 noname 0.1124 3 C2 20.2071 -14.6257 0.9748 C.2 1 noname 0.0479 4 N1 19.1851 -12.6218 1.3259 N.2 1 noname -0.1904 5 N2 16.9582 -13.0548 1.8528 N.3 1 noname -0.0921 6 C3 20.3300 -13.2398 1.0129 C.2 1 noname 0.0391 7 C4 21.3099 -15.4356 0.6629 C.2 1 noname 0.0068 8 C5 15.8792 -13.8347 2.0789 C.2 1 noname 0.1408 9 C6 21.5599 -12.6258 0.7389 C.2 1 noname -0.0030 10 C7 22.5688 -14.8466 0.3829 C.2 1 noname -0.0227 11 O1 15.9082 -15.0836 2.0099 O.2 1 noname -0.2727 12 C8 14.6132 -13.1907 2.4269 C.3 1 noname 0.0406 13 C9 22.6708 -13.4317 0.4270 C.2 1 noname -0.0237 14 C10 23.6977 -15.6535 0.0670 C.2 1 noname 0.0100 15 C11 13.3552 -13.4736 1.5940 C.3 1 noname -0.0043 16 C12 14.0012 -12.0847 1.5620 C.3 1 noname -0.0339 17 C13 24.9986 -15.2465 -0.2258 C.2 1 noname 0.0275 18 C14 23.7707 -17.0394 -0.0238 C.2 1 noname -0.0736 19 C15 12.0792 -13.7436 2.2670 C.2 1 noname -0.0505 20 N3 25.7665 -16.3204 -0.4688 N.2 1 noname -0.2990 21 N4 25.0266 -17.3743 -0.3457 N.3 1 noname -0.0304 22 C16 11.9772 -14.8105 3.1790 C.2 1 noname -0.0471 23 C17 10.9512 -12.9456 2.0011 C.2 1 noname -0.0552 24 C18 10.7592 -15.0804 3.8350 C.2 1 noname -0.0468 25 C19 9.7323 -13.2085 2.6481 C.2 1 noname -0.0575 26 C20 9.6372 -14.2724 3.5621 C.2 1 noname -0.0525 27 C21 10.6732 -16.1963 4.7970 C.3 1 noname 0.0228 28 N5 11.6070 -16.0213 5.9331 N.3 1 noname -0.3050 29 C22 11.1690 -14.9343 6.8321 C.3 1 noname -0.0133 30 C23 11.6930 -17.2762 6.7020 C.3 1 noname -0.0133 31 H1 16.8401 -12.0958 1.9299 H 1 noname 0.1394 32 H2 21.1829 -16.4475 0.6429 H 1 noname 0.0644 33 H3 21.6478 -11.6088 0.7650 H 1 noname 0.0646 34 H4 14.5472 -13.1236 3.5129 H 1 noname 0.0404 35 H5 23.5587 -12.9686 0.2321 H 1 noname 0.0629 36 H6 13.4302 -14.1255 0.7211 H 1 noname 0.0360 37 H7 13.5142 -11.2347 2.0400 H 1 noname 0.0281 38 H8 14.5041 -11.7447 0.6561 H 1 noname 0.0281 39 H9 25.3295 -14.2825 -0.2537 H 1 noname 0.0863 40 H10 23.0066 -17.6993 0.1271 H 1 noname 0.0813 41 H11 25.3395 -18.2842 -0.4707 H 1 noname 0.1747 42 H12 12.7941 -15.3914 3.3711 H 1 noname 0.0629 43 H13 11.0152 -12.1725 1.3382 H 1 noname 0.0625 44 H14 8.9163 -12.6275 2.4552 H 1 noname 0.0622 45 H15 8.7492 -14.4554 4.0301 H 1 noname 0.0626 46 H16 9.6542 -16.3033 5.1781 H 1 noname 0.0480 47 H17 10.9271 -17.1132 4.2621 H 1 noname 0.0480 48 H18 11.8620 -14.8463 7.6691 H 1 noname 0.0394 49 H19 11.1580 -13.9853 6.2951 H 1 noname 0.0394 50 H20 10.1680 -15.1382 7.2171 H 1 noname 0.0394 51 H21 12.3949 -17.1551 7.5281 H 1 noname 0.0394 52 H22 10.7140 -17.5462 7.1011 H 1 noname 0.0394 53 H23 12.0519 -18.0791 6.0581 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 31 1 10 6 9 1 11 7 10 2 12 7 32 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 33 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 34 1 22 13 35 1 23 14 17 1 24 14 18 2 25 15 19 1 26 15 16 1 27 15 36 1 28 16 37 1 29 16 38 1 30 17 20 2 31 17 39 1 32 18 21 1 33 18 40 1 34 19 22 2 35 19 23 1 36 20 21 1 37 21 41 1 38 22 24 1 39 22 42 1 40 23 25 2 41 23 43 1 42 24 26 2 43 24 27 1 44 25 26 1 45 25 44 1 46 26 45 1 47 27 28 1 48 27 46 1 49 27 47 1 50 28 29 1 51 28 30 1 52 29 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1