@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439866 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 16.5512 -8.8404 0.8996 S.3 1 noname -0.1998 2 C1 14.8421 -8.6043 0.7207 C.2 1 noname 0.0381 3 C2 16.7562 -7.1633 0.5347 C.2 1 noname 0.0198 4 C3 13.8970 -9.6393 0.8957 C.2 1 noname 0.0011 5 C4 14.4510 -7.2973 0.3787 C.2 1 noname 0.0191 6 C5 15.5721 -6.4623 0.2717 C.2 1 noname 0.0013 7 C6 18.0072 -6.5272 0.4927 C.2 1 noname -0.0230 8 C7 14.2919 -10.9343 1.3148 C.2 1 noname 0.0090 9 C8 12.5379 -9.3393 0.6688 C.2 1 noname -0.0248 10 C9 13.0789 -6.9912 0.2077 C.2 1 noname 0.0055 11 C10 15.6420 -5.0901 -0.0522 C.2 1 noname -0.0373 12 C11 18.0722 -5.1601 0.1728 C.2 1 noname -0.0523 13 C12 15.0429 -11.1173 2.5009 C.2 1 noname 0.0537 14 C13 13.9209 -12.0723 0.5648 C.2 1 noname -0.0200 15 C14 12.1368 -8.0371 0.3288 C.2 1 noname -0.0214 16 N1 12.6798 -5.7271 -0.0911 N.3 1 noname -0.1317 17 C15 16.8920 -4.4450 -0.1021 C.2 1 noname -0.0549 18 O1 15.3738 -10.0312 3.2740 O.3 1 noname -0.1934 19 C16 15.4389 -12.4103 2.9160 C.2 1 noname 0.0217 20 C17 14.3098 -13.3583 0.9729 C.2 1 noname -0.0510 21 C18 11.6377 -5.0600 0.4688 C.2 1 noname 0.1365 22 C19 16.1159 -10.1111 4.4281 C.2 1 noname -0.0514 23 C20 16.1918 -12.5222 4.1091 C.2 1 noname 0.0918 24 C21 15.0688 -13.5293 2.1410 C.2 1 noname -0.0099 25 O2 10.8716 -5.5830 1.3099 O.2 1 noname -0.2710 26 C22 11.4437 -3.6459 0.1259 C.3 1 noname 0.0703 27 N2 16.3928 -8.9330 5.0782 N.3 1 noname -0.1049 28 C23 16.5308 -11.3802 4.8592 C.2 1 noname 0.0683 29 O3 16.5778 -13.6372 4.5271 O.2 1 noname -0.2932 30 N3 12.5256 -2.8098 0.6770 N.3 1 noname -0.3087 31 C24 17.1348 -8.8150 6.3013 C.3 1 noname 0.0286 32 C25 15.9228 -7.6799 4.5612 C.3 1 noname 0.0286 33 C26 12.3486 -2.5827 2.1220 C.3 1 noname -0.0029 34 C27 16.2567 -8.1279 7.3604 C.3 1 noname 0.0599 35 C28 15.0257 -7.0109 5.6143 C.3 1 noname 0.0599 36 C29 13.5436 -1.8026 2.6901 C.3 1 noname -0.0249 37 O4 15.7446 -6.9018 6.8414 O.3 1 noname -0.3786 38 C30 14.8666 -2.5746 2.5351 C.3 1 noname 0.0106 39 N4 15.9925 -1.8696 3.1672 N.3 1 noname -0.3033 40 C31 14.8425 -3.9266 3.2612 C.3 1 noname -0.0363 41 C32 17.0395 -2.8946 3.2952 C.3 1 noname -0.0017 42 C33 16.4655 -0.7305 2.3622 C.3 1 noname -0.0130 43 C34 16.3045 -4.1976 3.6243 C.3 1 noname -0.0389 44 H1 18.8592 -7.0522 0.6908 H 1 noname 0.0637 45 H2 11.8248 -10.0643 0.7728 H 1 noname 0.0630 46 H3 14.8050 -4.5461 -0.2471 H 1 noname 0.0629 47 H4 18.9741 -4.6861 0.1408 H 1 noname 0.0623 48 H5 13.3718 -11.9702 -0.2901 H 1 noname 0.0630 49 H6 11.1438 -7.8490 0.1798 H 1 noname 0.0639 50 H7 13.2238 -5.2320 -0.7201 H 1 noname 0.1371 51 H8 16.9420 -3.4519 -0.3311 H 1 noname 0.0622 52 H9 14.0407 -14.1713 0.4179 H 1 noname 0.0623 53 H10 15.3458 -14.4693 2.4260 H 1 noname 0.0631 54 H11 10.4796 -3.2988 0.5039 H 1 noname 0.0525 55 H12 11.4406 -3.5498 -0.9600 H 1 noname 0.0525 56 H13 17.0778 -11.4991 5.7092 H 1 noname 0.0702 57 H14 13.3986 -3.3247 0.5550 H 1 noname 0.1227 58 H15 18.0118 -8.1929 6.1203 H 1 noname 0.0459 59 H16 17.4737 -9.7650 6.7054 H 1 noname 0.0459 60 H17 15.3527 -7.7759 3.6362 H 1 noname 0.0459 61 H18 16.7797 -7.0339 4.3652 H 1 noname 0.0459 62 H19 11.4415 -1.9986 2.2841 H 1 noname 0.0428 63 H20 12.2555 -3.5307 2.6511 H 1 noname 0.0428 64 H21 16.8516 -7.9239 8.2504 H 1 noname 0.0580 65 H22 15.4276 -8.7859 7.6274 H 1 noname 0.0580 66 H23 14.7336 -6.0187 5.2723 H 1 noname 0.0580 67 H24 14.1296 -7.6148 5.7653 H 1 noname 0.0580 68 H25 13.6175 -0.8505 2.1641 H 1 noname 0.0295 69 H26 13.3655 -1.6046 3.7472 H 1 noname 0.0295 70 H27 15.0775 -2.7376 1.4782 H 1 noname 0.0467 71 H28 14.2515 -3.8516 4.1753 H 1 noname 0.0283 72 H29 14.4404 -4.7116 2.6203 H 1 noname 0.0283 73 H30 17.5805 -3.0155 2.3552 H 1 noname 0.0430 74 H31 17.7385 -2.6325 4.0903 H 1 noname 0.0430 75 H32 17.3505 -0.2964 2.8293 H 1 noname 0.0394 76 H33 16.7175 -1.0524 1.3503 H 1 noname 0.0394 77 H34 15.6904 0.0335 2.3113 H 1 noname 0.0394 78 H35 16.7045 -5.0196 3.0303 H 1 noname 0.0280 79 H36 16.3934 -4.4255 4.6864 H 1 noname 0.0280 @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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 31 34 1 53 31 58 1 54 31 59 1 55 32 35 1 56 32 60 1 57 32 61 1 58 33 36 1 59 33 62 1 60 33 63 1 61 34 37 1 62 34 64 1 63 34 65 1 64 35 37 1 65 35 66 1 66 35 67 1 67 36 38 1 68 36 68 1 69 36 69 1 70 38 39 1 71 38 40 1 72 38 70 1 73 39 41 1 74 39 42 1 75 40 43 1 76 40 71 1 77 40 72 1 78 41 43 1 79 41 73 1 80 41 74 1 81 42 75 1 82 42 76 1 83 42 77 1 84 43 78 1 85 43 79 1 @SUBSTRUCTURE 1 noname 1