@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439957 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 9.1375 -4.9200 0.8039 S.3 1 noname -0.2063 2 C1 7.4535 -4.5729 1.0350 C.2 1 noname 0.0405 3 C2 9.3865 -3.2319 0.5190 C.2 1 noname 0.0149 4 C3 6.4884 -5.5499 1.3670 C.2 1 noname -0.0023 5 C4 7.0994 -3.2239 0.8570 C.2 1 noname 0.0283 6 C5 8.2274 -2.4469 0.5741 C.2 1 noname 0.0034 7 C6 10.6424 -2.6579 0.2610 C.2 1 noname -0.0247 8 C7 6.8413 -6.9058 1.5981 C.2 1 noname 0.0090 9 C8 5.1433 -5.1368 1.4791 C.2 1 noname -0.0199 10 C9 5.7513 -2.8128 0.9831 C.2 1 noname 0.0292 11 C10 8.3204 -1.0538 0.3661 C.2 1 noname -0.0416 12 C11 10.7333 -1.2688 0.0611 C.2 1 noname -0.0574 13 C12 7.8413 -7.2628 2.5361 C.2 1 noname 0.0535 14 C13 6.1623 -7.9367 0.9091 C.2 1 noname -0.0202 15 C14 4.7823 -3.7928 1.2881 C.2 1 noname -0.0078 16 O1 5.4213 -1.4958 0.8091 O.3 1 noname -0.2690 17 C15 9.5753 -0.4707 0.1111 C.2 1 noname -0.0565 18 O2 8.4913 -6.2887 3.2542 O.3 1 noname -0.1934 19 C16 8.1633 -8.6217 2.7672 C.2 1 noname 0.0217 20 C17 6.4792 -9.2857 1.1361 C.2 1 noname -0.0510 21 C18 4.0932 -0.9968 1.0062 C.3 1 noname 0.0661 22 C19 9.4922 -6.5477 4.1632 C.2 1 noname -0.0514 23 C20 9.1682 -8.9157 3.7192 C.2 1 noname 0.0918 24 C21 7.4773 -9.6287 2.0592 C.2 1 noname -0.0101 25 C22 4.0741 0.5192 0.7672 C.3 1 noname 0.0225 26 N1 10.0912 -5.4686 4.7653 N.3 1 noname -0.1049 27 C23 9.8332 -7.8866 4.4073 C.2 1 noname 0.0683 28 O3 9.4932 -10.0977 3.9733 O.2 1 noname -0.2932 29 N2 2.6991 1.0512 0.8963 N.3 1 noname -0.2957 30 C24 9.6961 -4.1306 4.4333 C.3 1 noname 0.0286 31 C25 11.1502 -5.5396 5.7294 C.3 1 noname 0.0286 32 C26 2.3220 1.2263 2.3214 C.3 1 noname 0.0720 33 C27 2.6020 2.3363 0.1753 C.3 1 noname -0.0127 34 C28 10.9121 -3.3705 3.8844 C.3 1 noname 0.0599 35 C29 12.3701 -4.7755 5.1914 C.3 1 noname 0.0599 36 C30 0.8720 1.3864 2.4834 C.2 1 noname 0.0396 37 O4 11.9831 -3.4534 4.8235 O.3 1 noname -0.3786 38 O5 0.4009 2.4184 3.0075 O.2 1 noname -0.2935 39 N3 0.0339 0.4254 2.0725 N.3 1 noname -0.0863 40 H1 11.4794 -3.2408 0.2271 H 1 noname 0.0637 41 H2 4.4143 -5.8108 1.7191 H 1 noname 0.0630 42 H3 7.4943 -0.4587 0.4061 H 1 noname 0.0629 43 H4 11.6413 -0.8397 -0.1207 H 1 noname 0.0623 44 H5 5.4322 -7.7107 0.2312 H 1 noname 0.0630 45 H6 3.8012 -3.5317 1.3811 H 1 noname 0.0650 46 H7 9.6473 0.5372 -0.0347 H 1 noname 0.0622 47 H8 5.9832 -10.0176 0.6282 H 1 noname 0.0623 48 H9 3.7701 -1.2117 2.0242 H 1 noname 0.0585 49 H10 3.4091 -1.4707 0.2992 H 1 noname 0.0585 50 H11 7.6972 -10.6137 2.2172 H 1 noname 0.0631 51 H12 4.4451 0.6922 -0.2446 H 1 noname 0.0454 52 H13 4.7451 1.0132 1.4723 H 1 noname 0.0454 53 H14 10.5571 -8.1366 5.0763 H 1 noname 0.0702 54 H15 9.3451 -3.6295 5.3364 H 1 noname 0.0459 55 H16 8.8991 -4.0845 3.6904 H 1 noname 0.0459 56 H17 10.8191 -5.0605 6.6514 H 1 noname 0.0459 57 H18 11.4631 -6.5525 5.9714 H 1 noname 0.0459 58 H19 2.8350 2.0954 2.7384 H 1 noname 0.0526 59 H20 2.6140 0.3514 2.8994 H 1 noname 0.0526 60 H21 2.8340 2.1834 -0.8795 H 1 noname 0.0394 61 H22 1.5890 2.7353 0.2484 H 1 noname 0.0394 62 H23 3.3030 3.0614 0.5934 H 1 noname 0.0394 63 H24 10.6460 -2.3264 3.7194 H 1 noname 0.0580 64 H25 11.2221 -3.8165 2.9385 H 1 noname 0.0580 65 H26 13.1400 -4.7284 5.9624 H 1 noname 0.0580 66 H27 12.7681 -5.2965 4.3194 H 1 noname 0.0580 67 H28 0.3839 -0.3775 1.6595 H 1 noname 0.1271 68 H29 -0.9221 0.5414 2.1825 H 1 noname 0.1271 @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 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 17 46 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 47 1 36 21 25 1 37 21 48 1 38 21 49 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 50 1 44 25 29 1 45 25 51 1 46 25 52 1 47 26 30 1 48 26 31 1 49 27 53 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 54 1 54 30 55 1 55 31 35 1 56 31 56 1 57 31 57 1 58 32 36 1 59 32 58 1 60 32 59 1 61 33 60 1 62 33 61 1 63 33 62 1 64 34 37 1 65 34 63 1 66 34 64 1 67 35 37 1 68 35 65 1 69 35 66 1 70 36 38 2 71 36 39 1 72 39 67 1 73 39 68 1 @SUBSTRUCTURE 1 noname 1