@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439902 72 78 1 SMALL USER_CHARGES @ATOM 1 S1 15.5840 -11.7854 0.8963 S.3 1 noname -0.1998 2 C1 13.8589 -11.6843 0.7383 C.2 1 noname 0.0381 3 C2 15.6550 -10.0933 0.5503 C.2 1 noname 0.0198 4 C3 12.9928 -12.7853 0.9184 C.2 1 noname 0.0011 5 C4 13.3708 -10.4113 0.3964 C.2 1 noname 0.0191 6 C5 14.4169 -9.4863 0.3004 C.2 1 noname 0.0013 7 C6 16.8480 -9.3532 0.5204 C.2 1 noname -0.0230 8 C7 13.4808 -14.0613 1.2994 C.2 1 noname 0.0090 9 C8 11.6107 -12.5803 0.7124 C.2 1 noname -0.0248 10 C9 11.9817 -10.2122 0.2095 C.2 1 noname 0.0055 11 C10 14.3678 -8.1041 0.0144 C.2 1 noname -0.0373 12 C11 16.7959 -7.9781 0.2344 C.2 1 noname -0.0523 13 C12 14.2838 -14.2303 2.4536 C.2 1 noname 0.0537 14 C13 13.1508 -15.2013 0.5325 C.2 1 noname -0.0200 15 C14 11.1146 -11.3142 0.3615 C.2 1 noname -0.0214 16 N1 11.4836 -9.0081 -0.1624 N.3 1 noname -0.1317 17 C15 15.5588 -7.3560 -0.0175 C.2 1 noname -0.0549 18 O1 14.5847 -13.1472 3.2456 O.3 1 noname -0.1934 19 C16 14.7647 -15.5103 2.8206 C.2 1 noname 0.0217 20 C17 13.6257 -16.4723 0.8915 C.2 1 noname -0.0510 21 C18 10.5175 -8.3200 0.4936 C.2 1 noname 0.1365 22 C19 15.3777 -13.2171 4.3677 C.2 1 noname -0.0514 23 C20 15.5627 -15.6122 3.9847 C.2 1 noname 0.0918 24 C21 14.4327 -16.6283 2.0287 C.2 1 noname -0.0099 25 O2 9.9745 -8.7520 1.5357 O.2 1 noname -0.2710 26 C22 10.1204 -7.0099 -0.0273 C.3 1 noname 0.0704 27 N2 15.6357 -12.0420 5.0318 N.3 1 noname -0.1049 28 C23 15.8687 -14.4741 4.7528 C.2 1 noname 0.0683 29 O3 16.0197 -16.7152 4.3608 O.2 1 noname -0.2932 30 N3 11.3035 -6.1438 -0.1283 N.3 1 noname -0.3062 31 C24 16.4526 -11.9150 6.2039 C.3 1 noname 0.0286 32 C25 15.0956 -10.7989 4.5608 C.3 1 noname 0.0286 33 C26 10.9304 -4.8137 -0.6263 C.3 1 noname 0.0221 34 C27 17.6056 -10.9409 5.9119 C.3 1 noname 0.0599 35 C28 16.2476 -9.8288 4.2599 C.3 1 noname 0.0599 36 C29 12.1744 -3.9186 -0.7222 C.3 1 noname 0.0701 37 O4 17.0796 -9.7118 5.4130 O.3 1 noname -0.3786 38 O5 12.9044 -3.8936 0.4977 O.3 1 noname -0.3767 39 C30 13.2044 -4.4236 -1.7362 C.3 1 noname -0.0233 40 C31 14.2664 -3.5505 0.2518 C.3 1 noname 0.0472 41 C32 14.4914 -3.7545 -1.2531 C.3 1 noname -0.0271 42 H1 17.7419 -9.8092 0.7064 H 1 noname 0.0637 43 H2 10.9516 -13.3532 0.8285 H 1 noname 0.0630 44 H3 13.4858 -7.6311 -0.1654 H 1 noname 0.0629 45 H4 17.6559 -7.4290 0.2115 H 1 noname 0.0623 46 H5 12.5677 -15.1113 -0.3014 H 1 noname 0.0630 47 H6 10.1105 -11.1962 0.2156 H 1 noname 0.0639 48 H7 11.8916 -8.5741 -0.9273 H 1 noname 0.1371 49 H8 15.5257 -6.3580 -0.2214 H 1 noname 0.0622 50 H9 13.3837 -17.2853 0.3236 H 1 noname 0.0623 51 H10 14.7716 -17.5583 2.2787 H 1 noname 0.0631 52 H11 9.3833 -6.5579 0.6387 H 1 noname 0.0525 53 H12 9.6764 -7.1419 -1.0153 H 1 noname 0.0525 54 H13 16.4496 -14.5861 5.5809 H 1 noname 0.0702 55 H14 11.6654 -6.0108 0.8197 H 1 noname 0.1228 56 H15 16.8826 -12.8520 6.5490 H 1 noname 0.0459 57 H16 15.8456 -11.5049 7.0120 H 1 noname 0.0459 58 H17 14.4906 -10.9019 3.6588 H 1 noname 0.0459 59 H18 14.4676 -10.3679 5.3409 H 1 noname 0.0459 60 H19 10.4743 -4.8987 -1.6142 H 1 noname 0.0454 61 H20 10.2183 -4.3527 0.0597 H 1 noname 0.0454 62 H21 18.2736 -11.3799 5.1710 H 1 noname 0.0580 63 H22 18.1636 -10.7499 6.8290 H 1 noname 0.0580 64 H23 16.8346 -10.2098 3.4229 H 1 noname 0.0580 65 H24 15.8456 -8.8508 3.9989 H 1 noname 0.0580 66 H25 11.8763 -2.9026 -0.9872 H 1 noname 0.0616 67 H26 13.3043 -5.5076 -1.6721 H 1 noname 0.0294 68 H27 12.9493 -4.1225 -2.7522 H 1 noname 0.0294 69 H28 14.4443 -2.5095 0.5199 H 1 noname 0.0566 70 H29 14.9214 -4.2015 0.8318 H 1 noname 0.0566 71 H30 14.6113 -2.7874 -1.7421 H 1 noname 0.0291 72 H31 15.3593 -4.3845 -1.4471 H 1 noname 0.0291 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 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 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 55 1 52 31 34 1 53 31 56 1 54 31 57 1 55 32 35 1 56 32 58 1 57 32 59 1 58 33 36 1 59 33 60 1 60 33 61 1 61 34 37 1 62 34 62 1 63 34 63 1 64 35 37 1 65 35 64 1 66 35 65 1 67 36 38 1 68 36 39 1 69 36 66 1 70 38 40 1 71 39 41 1 72 39 67 1 73 39 68 1 74 40 41 1 75 40 69 1 76 40 70 1 77 41 71 1 78 41 72 1 @SUBSTRUCTURE 1 noname 1