@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444125 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 45.1028 -16.6388 7.3616 O.3 1 noname -0.3786 2 C1 43.9127 -16.1657 7.9917 C.3 1 noname 0.0599 3 C2 45.0257 -16.8077 5.9456 C.3 1 noname 0.0599 4 C3 42.7466 -17.1107 7.6597 C.3 1 noname 0.0267 5 C4 43.8656 -17.7557 5.6006 C.3 1 noname 0.0267 6 N1 42.6805 -17.2877 6.2447 N.3 1 noname -0.1291 7 C5 41.5554 -16.9937 5.5377 C.2 1 noname -0.0083 8 C6 40.9443 -17.9867 4.7397 C.2 1 noname 0.0067 9 C7 40.9953 -15.6945 5.5977 C.2 1 noname -0.0364 10 C8 39.7842 -17.6526 4.0247 C.2 1 noname 0.0478 11 C9 39.8282 -15.3764 4.8737 C.2 1 noname -0.0022 12 O2 39.0171 -18.3986 3.2077 O.3 1 noname -0.3539 13 C10 39.2381 -16.3785 4.0907 C.2 1 noname 0.0277 14 C11 38.0140 -17.5805 2.7847 C.2 1 noname 0.1188 15 N2 38.1440 -16.3465 3.3217 N.2 1 noname -0.1894 16 C12 36.9809 -17.9915 1.9087 C.2 1 noname 0.0080 17 C13 35.9378 -17.1355 1.4887 C.2 1 noname 0.0683 18 C14 36.9639 -19.3166 1.4217 C.2 1 noname 0.0165 19 N3 34.9757 -17.6014 0.6597 N.2 1 noname -0.2529 20 N4 35.8308 -15.8533 1.8688 N.3 1 noname -0.1095 21 C15 35.9518 -19.7906 0.5567 C.2 1 noname -0.0273 22 C16 34.9467 -18.8714 0.1917 C.2 1 noname 0.0295 23 C17 35.9428 -21.1286 0.0797 C.2 1 noname 0.0130 24 C18 36.9098 -22.1156 0.2538 C.2 1 noname 0.0297 25 C19 34.9617 -21.7716 -0.6682 C.2 1 noname -0.0662 26 N5 36.5127 -23.2457 -0.3511 N.2 1 noname -0.2932 27 N6 35.3536 -23.0366 -0.8931 N.3 1 noname -0.0213 28 C20 34.6136 -24.0176 -1.6121 C.3 1 noname -0.0220 29 C21 35.3966 -24.4806 -2.8522 C.3 1 noname -0.0199 30 C22 34.3205 -25.2297 -0.7090 C.3 1 noname -0.0199 31 C23 34.6255 -25.5967 -3.5731 C.3 1 noname -0.0030 32 C24 33.5924 -26.3197 -1.5101 C.3 1 noname -0.0030 33 N7 34.4044 -26.7327 -2.6650 N.3 1 noname -0.3165 34 H1 43.6816 -15.1626 7.6307 H 1 noname 0.0579 35 H2 44.0607 -16.1337 9.0708 H 1 noname 0.0579 36 H3 44.8567 -15.8396 5.4716 H 1 noname 0.0579 37 H4 45.9618 -17.2277 5.5776 H 1 noname 0.0579 38 H5 42.9345 -18.0778 8.1288 H 1 noname 0.0458 39 H6 41.8225 -16.7007 8.0708 H 1 noname 0.0458 40 H7 44.1026 -18.7547 5.9717 H 1 noname 0.0458 41 H8 43.7566 -17.8017 4.5146 H 1 noname 0.0458 42 H9 41.3333 -18.9287 4.6837 H 1 noname 0.0667 43 H10 41.4393 -14.9774 6.1718 H 1 noname 0.0640 44 H11 39.4231 -14.4414 4.9187 H 1 noname 0.0646 45 H12 37.7079 -19.9546 1.7128 H 1 noname 0.0638 46 H13 35.0897 -15.3173 1.5468 H 1 noname 0.1258 47 H14 36.4898 -15.4623 2.4628 H 1 noname 0.1258 48 H15 34.1866 -19.1444 -0.4302 H 1 noname 0.0846 49 H16 37.7898 -22.0076 0.7588 H 1 noname 0.0863 50 H17 34.0836 -21.3615 -0.9891 H 1 noname 0.0816 51 H18 33.6604 -23.6006 -1.9451 H 1 noname 0.0527 52 H19 36.3745 -24.8586 -2.5501 H 1 noname 0.0299 53 H20 35.5345 -23.6385 -3.5311 H 1 noname 0.0299 54 H21 35.2565 -25.6356 -0.3250 H 1 noname 0.0299 55 H22 33.6964 -24.9176 0.1290 H 1 noname 0.0299 56 H23 33.6674 -25.2126 -3.9271 H 1 noname 0.0428 57 H24 35.2085 -25.9356 -4.4291 H 1 noname 0.0428 58 H25 33.4274 -27.1827 -0.8660 H 1 noname 0.0428 59 H26 32.6263 -25.9426 -1.8501 H 1 noname 0.0428 60 H27 33.8604 -27.4267 -3.1800 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 34 1 5 2 35 1 6 3 5 1 7 3 36 1 8 3 37 1 9 4 6 1 10 4 38 1 11 4 39 1 12 5 6 1 13 5 40 1 14 5 41 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 42 1 20 9 11 2 21 9 43 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 44 1 26 12 14 1 27 13 15 1 28 14 16 1 29 14 15 2 30 16 17 2 31 16 18 1 32 17 19 1 33 17 20 1 34 18 21 2 35 18 45 1 36 19 22 2 37 20 46 1 38 20 47 1 39 21 23 1 40 21 22 1 41 22 48 1 42 23 24 1 43 23 25 2 44 24 26 2 45 24 49 1 46 25 27 1 47 25 50 1 48 26 27 1 49 27 28 1 50 28 29 1 51 28 30 1 52 28 51 1 53 29 31 1 54 29 52 1 55 29 53 1 56 30 32 1 57 30 54 1 58 30 55 1 59 31 33 1 60 31 56 1 61 31 57 1 62 32 33 1 63 32 58 1 64 32 59 1 65 33 60 1 @SUBSTRUCTURE 1 noname 1