@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444129 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 9.4434 -15.5660 3.2585 O.3 1 noname -0.3318 2 C1 8.4384 -14.7519 2.8325 C.2 1 noname 0.1188 3 C2 10.2114 -14.8150 4.0705 C.2 1 noname 0.0332 4 N1 8.5683 -13.5159 3.3616 N.2 1 noname -0.2108 5 C3 7.4083 -15.1669 1.9545 C.2 1 noname 0.0080 6 C4 9.6633 -13.5419 4.1306 C.2 1 noname 0.0416 7 C5 11.3754 -15.1419 4.7816 C.2 1 noname 0.0035 8 C6 6.3712 -14.3108 1.5215 C.2 1 noname 0.0683 9 C7 7.3932 -16.4950 1.4726 C.2 1 noname 0.0165 10 C8 10.2533 -12.5328 4.9067 C.2 1 noname -0.0007 11 C9 11.9794 -14.1388 5.5667 C.2 1 noname -0.0359 12 N2 5.4191 -14.7758 0.6805 N.2 1 noname -0.2529 13 N3 6.2591 -13.0278 1.8986 N.3 1 noname -0.1095 14 C10 6.3922 -16.9679 0.5946 C.2 1 noname -0.0273 15 C11 11.4263 -12.8378 5.6337 C.2 1 noname -0.0107 16 C12 5.3961 -16.0458 0.2135 C.2 1 noname 0.0295 17 C13 6.3871 -18.3059 0.1166 C.2 1 noname 0.0130 18 N4 12.0223 -11.8847 6.3948 N.3 1 noname -0.1370 19 C14 7.2871 -19.3309 0.3987 C.2 1 noname 0.0297 20 C15 5.4790 -18.9099 -0.7483 C.2 1 noname -0.0662 21 C16 12.0202 -12.0137 7.8159 C.3 1 noname -0.0087 22 C17 12.6462 -10.7666 5.7658 C.3 1 noname -0.0087 23 N5 6.9220 -20.4439 -0.2562 N.2 1 noname -0.2932 24 N6 5.8480 -20.1879 -0.9352 N.3 1 noname -0.0213 25 C18 5.1690 -21.1319 -1.7562 C.3 1 noname -0.0220 26 C19 6.0969 -21.6389 -2.8742 C.3 1 noname -0.0199 27 C20 4.6859 -22.3260 -0.9132 C.3 1 noname -0.0199 28 C21 5.3759 -22.7089 -3.7082 C.3 1 noname -0.0030 29 C22 4.0178 -23.3700 -1.8192 C.3 1 noname -0.0030 30 N7 4.9598 -23.8299 -2.8511 N.3 1 noname -0.3165 31 H1 11.7723 -16.0799 4.7326 H 1 noname 0.0651 32 H2 8.1332 -17.1320 1.7726 H 1 noname 0.0638 33 H3 9.8403 -11.6007 4.9447 H 1 noname 0.0663 34 H4 12.8274 -14.3568 6.0917 H 1 noname 0.0640 35 H5 5.5231 -12.4917 1.5656 H 1 noname 0.1258 36 H6 6.9111 -12.6367 2.5006 H 1 noname 0.1258 37 H7 4.6420 -16.3178 -0.4183 H 1 noname 0.0846 38 H8 8.1021 -19.2589 1.0087 H 1 noname 0.0863 39 H9 4.6660 -18.4639 -1.1732 H 1 noname 0.0816 40 H10 12.5172 -11.1646 8.2880 H 1 noname 0.0398 41 H11 10.9921 -12.0567 8.1810 H 1 noname 0.0398 42 H12 12.5412 -12.9247 8.1109 H 1 noname 0.0398 43 H13 13.1002 -10.1046 6.5039 H 1 noname 0.0398 44 H14 13.4282 -11.1146 5.0889 H 1 noname 0.0398 45 H15 11.9102 -10.1955 5.1978 H 1 noname 0.0398 46 H16 4.2959 -20.6669 -2.2202 H 1 noname 0.0527 47 H17 6.9969 -22.0719 -2.4362 H 1 noname 0.0299 48 H18 6.3779 -20.8059 -3.5182 H 1 noname 0.0299 49 H19 5.5349 -22.7839 -0.4041 H 1 noname 0.0299 50 H20 3.9688 -21.9789 -0.1691 H 1 noname 0.0299 51 H21 4.5048 -22.2698 -4.1962 H 1 noname 0.0428 52 H22 6.0578 -23.0819 -4.4722 H 1 noname 0.0428 53 H23 3.7118 -24.2239 -1.2131 H 1 noname 0.0428 54 H24 3.1328 -22.9369 -2.2891 H 1 noname 0.0428 55 H25 4.4537 -24.4889 -3.4461 H 1 noname 0.1222 @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 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 31 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 32 1 17 10 15 2 18 10 33 1 19 11 15 1 20 11 34 1 21 12 16 2 22 13 35 1 23 13 36 1 24 14 17 1 25 14 16 1 26 15 18 1 27 16 37 1 28 17 19 1 29 17 20 2 30 18 21 1 31 18 22 1 32 19 23 2 33 19 38 1 34 20 24 1 35 20 39 1 36 21 40 1 37 21 41 1 38 21 42 1 39 22 43 1 40 22 44 1 41 22 45 1 42 23 24 1 43 24 25 1 44 25 26 1 45 25 27 1 46 25 46 1 47 26 28 1 48 26 47 1 49 26 48 1 50 27 29 1 51 27 49 1 52 27 50 1 53 28 30 1 54 28 51 1 55 28 52 1 56 29 30 1 57 29 53 1 58 29 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1