@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439928 79 86 1 SMALL USER_CHARGES @ATOM 1 S1 3.7469 -4.1936 7.8617 S.3 1 noname -0.1998 2 C1 4.5858 -4.4065 6.3588 C.2 1 noname 0.0381 3 C2 2.3679 -3.6845 6.9528 C.2 1 noname 0.0198 4 C3 5.9166 -4.8724 6.2669 C.2 1 noname 0.0011 5 C4 3.8458 -4.0585 5.2150 C.2 1 noname 0.0191 6 C5 2.5509 -3.6565 5.5639 C.2 1 noname 0.0013 7 C6 1.1409 -3.3245 7.5338 C.2 1 noname -0.0230 8 C7 6.6505 -5.2604 7.4158 C.2 1 noname 0.0090 9 C8 6.5035 -4.9444 4.9850 C.2 1 noname -0.0248 10 C9 4.4387 -4.1494 3.9331 C.2 1 noname 0.0055 11 C10 1.4789 -3.2645 4.7330 C.2 1 noname -0.0373 12 C11 0.0759 -2.9325 6.7029 C.2 1 noname -0.0523 13 C12 6.1445 -6.2183 8.3278 C.2 1 noname 0.0537 14 C13 7.9264 -4.7034 7.6598 C.2 1 noname -0.0200 15 C14 5.7775 -4.5854 3.8381 C.2 1 noname -0.0214 16 N1 3.7626 -3.7664 2.8222 N.3 1 noname -0.1316 17 C15 0.2459 -2.9025 5.3070 C.2 1 noname -0.0549 18 O1 4.9256 -6.8122 8.0969 O.3 1 noname -0.1934 19 C16 6.8895 -6.5922 9.4718 C.2 1 noname 0.0217 20 C17 8.6693 -5.0723 8.7918 C.2 1 noname -0.0510 21 C18 3.6516 -4.4723 1.6713 C.2 1 noname 0.1367 22 C19 4.3416 -7.7171 8.9529 C.2 1 noname -0.0514 23 C20 6.3254 -7.5481 10.3488 C.2 1 noname 0.0918 24 C21 8.1524 -6.0102 9.6978 C.2 1 noname -0.0099 25 O2 4.1925 -5.5903 1.5083 O.2 1 noname -0.2709 26 C22 2.8266 -3.9153 0.5944 C.3 1 noname 0.0729 27 N2 3.0866 -8.1750 8.6280 N.3 1 noname -0.1049 28 C23 5.0575 -8.1020 10.0959 C.2 1 noname 0.0683 29 O3 6.9334 -7.9211 11.3778 O.2 1 noname -0.2932 30 N3 1.4446 -3.6583 1.0574 N.3 1 noname -0.2923 31 C24 2.4206 -7.7160 7.4441 C.3 1 noname 0.0286 32 C25 2.3146 -9.0989 9.4080 C.3 1 noname 0.0286 33 C26 0.6906 -4.9202 1.2324 C.3 1 noname 0.0120 34 C27 0.7427 -2.8003 0.0825 C.3 1 noname 0.0120 35 C28 1.0966 -7.0450 7.8391 C.3 1 noname 0.0599 36 C29 0.9847 -8.4379 9.8020 C.3 1 noname 0.0599 37 C30 -0.7462 -4.6271 1.6924 C.3 1 noname 0.0174 38 C31 -0.6872 -2.5153 0.5645 C.3 1 noname 0.0174 39 O4 0.3286 -7.9459 8.6351 O.3 1 noname -0.3786 40 N4 -1.3812 -3.7561 0.7475 N.3 1 noname -0.0978 41 C32 -2.5352 -4.0471 0.0526 C.2 1 noname 0.0240 42 N5 -3.0172 -3.1281 -0.8282 N.2 1 noname -0.2668 43 C33 -3.2642 -5.2500 0.1897 C.2 1 noname -0.0352 44 C34 -4.1372 -3.2870 -1.5751 C.2 1 noname -0.0083 45 C35 -4.4302 -5.4549 -0.5651 C.2 1 noname -0.0460 46 C36 -4.8772 -4.4699 -1.4580 C.2 1 noname -0.0604 47 H1 1.0229 -3.3525 8.5468 H 1 noname 0.0637 48 H2 7.4664 -5.2693 4.8760 H 1 noname 0.0630 49 H3 1.5718 -3.2424 3.7201 H 1 noname 0.0629 50 H4 -0.8200 -2.6715 7.1139 H 1 noname 0.0623 51 H5 8.3204 -4.0144 7.0159 H 1 noname 0.0630 52 H6 6.2324 -4.6403 2.9252 H 1 noname 0.0639 53 H7 3.2626 -2.9374 2.8742 H 1 noname 0.1371 54 H8 -0.5300 -2.6194 4.7071 H 1 noname 0.0622 55 H9 9.5862 -4.6553 8.9568 H 1 noname 0.0623 56 H10 8.7023 -6.2682 10.5198 H 1 noname 0.0631 57 H11 3.2855 -2.9754 0.2825 H 1 noname 0.0527 58 H12 2.8166 -4.5953 -0.2584 H 1 noname 0.0527 59 H13 4.6795 -8.7779 10.7559 H 1 noname 0.0702 60 H14 2.2035 -8.5729 6.8042 H 1 noname 0.0459 61 H15 3.0065 -7.0020 6.8642 H 1 noname 0.0459 62 H16 2.8076 -9.4329 10.3170 H 1 noname 0.0459 63 H17 2.1006 -9.9788 8.7991 H 1 noname 0.0459 64 H18 0.6596 -5.4721 0.2915 H 1 noname 0.0444 65 H19 1.1736 -5.5391 1.9894 H 1 noname 0.0444 66 H20 0.7036 -3.2903 -0.8923 H 1 noname 0.0444 67 H21 1.2716 -1.8524 -0.0173 H 1 noname 0.0444 68 H22 0.5366 -6.7810 6.9412 H 1 noname 0.0580 69 H23 1.3046 -6.1400 8.4111 H 1 noname 0.0580 70 H24 0.3447 -9.1689 10.2961 H 1 noname 0.0580 71 H25 1.1786 -7.6119 10.4881 H 1 noname 0.0580 72 H26 -0.7092 -4.1281 2.6614 H 1 noname 0.0448 73 H27 -1.2532 -5.5781 1.8275 H 1 noname 0.0448 74 H28 -1.1642 -1.8543 -0.1593 H 1 noname 0.0448 75 H29 -0.6393 -1.9903 1.5195 H 1 noname 0.0448 76 H30 -2.9673 -5.9839 0.8287 H 1 noname 0.0656 77 H31 -4.4362 -2.5520 -2.2170 H 1 noname 0.0839 78 H32 -4.9552 -6.3238 -0.4641 H 1 noname 0.0624 79 H33 -5.7232 -4.6129 -2.0099 H 1 noname 0.0638 @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 47 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 48 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 49 1 22 12 17 1 23 12 50 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 51 1 28 15 52 1 29 16 21 1 30 16 53 1 31 17 54 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 55 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 56 1 44 26 30 1 45 26 57 1 46 26 58 1 47 27 31 1 48 27 32 1 49 28 59 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 60 1 54 31 61 1 55 32 36 1 56 32 62 1 57 32 63 1 58 33 37 1 59 33 64 1 60 33 65 1 61 34 38 1 62 34 66 1 63 34 67 1 64 35 39 1 65 35 68 1 66 35 69 1 67 36 39 1 68 36 70 1 69 36 71 1 70 37 40 1 71 37 72 1 72 37 73 1 73 38 40 1 74 38 74 1 75 38 75 1 76 40 41 1 77 41 42 2 78 41 43 1 79 42 44 1 80 43 45 2 81 43 76 1 82 44 46 2 83 44 77 1 84 45 46 1 85 45 78 1 86 46 79 1 @SUBSTRUCTURE 1 noname 1