@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443180 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 18.4313 -15.1778 0.9831 S.3 1 noname -0.1496 2 C1 18.0452 -13.6148 1.6401 C.2 1 noname 0.1124 3 C2 20.0681 -14.6277 0.9191 C.2 1 noname 0.0479 4 N1 19.0801 -12.7698 1.7871 N.2 1 noname -0.1904 5 N2 16.8063 -13.2218 2.0021 N.3 1 noname -0.0921 6 C3 20.2281 -13.3258 1.3852 C.2 1 noname 0.0391 7 C4 21.1690 -15.3666 0.4592 C.2 1 noname 0.0068 8 C5 15.6903 -13.9757 1.9092 C.2 1 noname 0.1408 9 C6 21.4950 -12.7268 1.4022 C.2 1 noname -0.0030 10 C7 22.4649 -14.7907 0.4642 C.2 1 noname -0.0227 11 O1 15.6863 -15.1445 1.4633 O.2 1 noname -0.2727 12 C8 14.4223 -13.3976 2.3532 C.3 1 noname 0.0406 13 C9 22.6038 -13.4607 0.9423 C.2 1 noname -0.0237 14 C10 23.5908 -15.5266 0.0033 C.2 1 noname 0.0100 15 C11 14.2893 -12.7066 3.7181 C.3 1 noname -0.0043 16 C12 13.6293 -14.0685 3.4782 C.3 1 noname -0.0339 17 C13 24.9256 -15.1285 -0.0446 C.2 1 noname 0.0275 18 C14 23.6267 -16.8204 -0.5085 C.2 1 noname -0.0736 19 C15 13.4773 -11.4976 3.9012 C.2 1 noname -0.0523 20 N3 25.6785 -16.1194 -0.5475 N.2 1 noname -0.2990 21 N4 24.8966 -17.1134 -0.8184 N.3 1 noname -0.0304 22 C16 13.6513 -10.3917 3.0483 C.2 1 noname -0.0533 23 C17 12.5293 -11.4326 4.9382 C.2 1 noname -0.0533 24 C18 12.8772 -9.2327 3.2283 C.2 1 noname -0.0512 25 C19 11.7563 -10.2726 5.1182 C.2 1 noname -0.0512 26 C20 11.9252 -9.1636 4.2653 C.2 1 noname -0.0480 27 C21 11.1192 -7.9407 4.4473 C.3 1 noname 0.0228 28 N5 11.9641 -6.7557 4.7214 N.3 1 noname -0.3050 29 C22 11.1522 -5.5307 4.6055 C.3 1 noname -0.0133 30 C23 12.5581 -6.8146 6.0724 C.3 1 noname -0.0133 31 H1 16.7122 -12.3258 2.3602 H 1 noname 0.1394 32 H2 21.0149 -16.3186 0.1252 H 1 noname 0.0644 33 H3 21.6109 -11.7718 1.7433 H 1 noname 0.0646 34 H4 13.8723 -13.0486 1.4793 H 1 noname 0.0404 35 H5 23.5187 -13.0097 0.9623 H 1 noname 0.0629 36 H6 15.1372 -12.6596 4.4021 H 1 noname 0.0360 37 H7 12.5463 -14.1585 3.3893 H 1 noname 0.0281 38 H8 14.0202 -14.9555 3.9782 H 1 noname 0.0281 39 H9 25.2896 -14.2235 0.2554 H 1 noname 0.0863 40 H10 22.8307 -17.4463 -0.6334 H 1 noname 0.0813 41 H11 25.1896 -17.9583 -1.1943 H 1 noname 0.1747 42 H12 14.3392 -10.4286 2.2964 H 1 noname 0.0625 43 H13 12.3993 -12.2285 5.5642 H 1 noname 0.0625 44 H14 13.0102 -8.4357 2.6054 H 1 noname 0.0626 45 H15 11.0723 -10.2366 5.8752 H 1 noname 0.0626 46 H16 10.5592 -7.7746 3.5245 H 1 noname 0.0480 47 H17 10.3982 -8.0666 5.2583 H 1 noname 0.0480 48 H18 11.7761 -4.6547 4.7885 H 1 noname 0.0394 49 H19 10.7391 -5.4557 3.5985 H 1 noname 0.0394 50 H20 10.3342 -5.5446 5.3275 H 1 noname 0.0394 51 H21 13.1580 -5.9216 6.2494 H 1 noname 0.0394 52 H22 11.7761 -6.8756 6.8314 H 1 noname 0.0394 53 H23 13.2080 -7.6855 6.1584 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 44 1 44 25 26 1 45 25 45 1 46 26 27 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