@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439906 58 63 1 SMALL USER_CHARGES @ATOM 1 S1 15.2926 -11.5216 0.8899 S.3 1 noname -0.1998 2 C1 13.5886 -11.2106 0.7949 C.2 1 noname 0.0381 3 C2 15.5585 -9.8957 0.3679 C.2 1 noname 0.0198 4 C3 12.6006 -12.1805 1.0799 C.2 1 noname 0.0011 5 C4 13.2466 -9.8996 0.4190 C.2 1 noname 0.0191 6 C5 14.3955 -9.1397 0.1660 C.2 1 noname 0.0013 7 C6 16.8324 -9.3436 0.1590 C.2 1 noname -0.0230 8 C7 12.9395 -13.5184 1.4140 C.2 1 noname 0.0090 9 C8 11.2476 -11.7845 1.0090 C.2 1 noname -0.0248 10 C9 11.8866 -9.5146 0.3441 C.2 1 noname 0.0055 11 C10 14.5084 -7.7927 -0.2428 C.2 1 noname -0.0373 12 C11 16.9413 -8.0046 -0.2558 C.2 1 noname -0.0523 13 C12 13.8004 -14.2913 0.5971 C.2 1 noname 0.0537 14 C13 12.3955 -14.1153 2.5740 C.2 1 noname -0.0200 15 C14 10.8965 -10.4745 0.6421 C.2 1 noname -0.0215 16 N1 11.5276 -8.2676 -0.0528 N.3 1 noname -0.1317 17 C15 15.7823 -7.2316 -0.4537 C.2 1 noname -0.0549 18 O1 14.3113 -13.7573 -0.5627 O.3 1 noname -0.1934 19 C16 14.1264 -15.6242 0.9451 C.2 1 noname 0.0217 20 C17 12.7124 -15.4372 2.9210 C.2 1 noname -0.0510 21 C18 10.6716 -7.4436 0.6011 C.2 1 noname 0.1364 22 C19 15.1932 -14.4182 -1.3856 C.2 1 noname -0.0514 23 C20 15.0013 -16.3391 0.0933 C.2 1 noname 0.0918 24 C21 13.5774 -16.1901 2.1131 C.2 1 noname -0.0099 25 O2 10.1015 -7.7765 1.6661 O.2 1 noname -0.2710 26 C22 10.4086 -6.1086 0.0582 C.3 1 noname 0.0678 27 N2 15.6781 -13.7302 -2.4715 N.3 1 noname -0.1049 28 C23 15.5382 -15.7381 -1.0596 C.2 1 noname 0.0683 29 O3 15.3312 -17.5200 0.3473 O.2 1 noname -0.2932 30 N3 10.8595 -5.0846 1.0032 N.3 1 noname -0.3229 31 C24 15.2761 -12.3752 -2.7214 C.3 1 noname 0.0286 32 C25 16.5971 -14.2531 -3.4394 C.3 1 noname 0.0286 33 C26 14.6371 -12.2851 -4.1153 C.3 1 noname 0.0599 34 C27 15.9640 -14.1651 -4.8373 C.3 1 noname 0.0599 35 O4 15.5330 -12.8270 -5.0832 O.3 1 noname -0.3786 36 H1 17.6693 -9.9086 0.3080 H 1 noname 0.0637 37 H2 10.5026 -12.4554 1.2060 H 1 noname 0.0630 38 H3 13.6854 -7.2117 -0.3898 H 1 noname 0.0629 39 H4 17.8612 -7.5926 -0.4108 H 1 noname 0.0623 40 H5 11.7675 -13.5843 3.1810 H 1 noname 0.0630 41 H6 9.9096 -10.2234 0.5831 H 1 noname 0.0639 42 H7 11.9575 -7.9156 -0.8467 H 1 noname 0.1371 43 H8 15.8662 -6.2587 -0.7507 H 1 noname 0.0622 44 H9 12.3144 -15.8521 3.7651 H 1 noname 0.0623 45 H10 13.8013 -17.1500 2.3782 H 1 noname 0.0631 46 H11 9.3366 -5.9966 -0.1097 H 1 noname 0.0522 47 H12 10.9335 -5.9746 -0.8876 H 1 noname 0.0522 48 H13 16.1761 -16.2780 -1.6385 H 1 noname 0.0702 49 H14 10.5244 -4.1856 0.6513 H 1 noname 0.1188 50 H15 10.3655 -5.2626 1.8812 H 1 noname 0.1188 51 H16 16.1580 -11.7342 -2.6973 H 1 noname 0.0459 52 H17 14.5601 -11.9931 -1.9934 H 1 noname 0.0459 53 H18 16.8860 -15.2860 -3.2644 H 1 noname 0.0459 54 H19 17.5020 -13.6441 -3.4283 H 1 noname 0.0459 55 H20 14.4300 -11.2421 -4.3552 H 1 noname 0.0580 56 H21 13.7021 -12.8470 -4.1242 H 1 noname 0.0580 57 H22 16.6990 -14.4520 -5.5892 H 1 noname 0.0580 58 H23 15.1100 -14.8410 -4.8932 H 1 noname 0.0580 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 36 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 37 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 38 1 22 12 17 1 23 12 39 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 40 1 28 15 41 1 29 16 21 1 30 16 42 1 31 17 43 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 44 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 45 1 44 26 30 1 45 26 46 1 46 26 47 1 47 27 31 1 48 27 32 1 49 28 48 1 50 30 49 1 51 30 50 1 52 31 33 1 53 31 51 1 54 31 52 1 55 32 34 1 56 32 53 1 57 32 54 1 58 33 35 1 59 33 55 1 60 33 56 1 61 34 35 1 62 34 57 1 63 34 58 1 @SUBSTRUCTURE 1 noname 1