@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439904 80 86 1 SMALL USER_CHARGES @ATOM 1 S1 2.7862 10.9956 2.6962 S.3 1 noname -0.1998 2 C1 3.8421 10.8997 4.0702 C.2 1 noname 0.0381 3 C2 2.9611 9.2847 2.5173 C.2 1 noname 0.0198 4 C3 4.2130 12.0188 4.8493 C.2 1 noname 0.0011 5 C4 4.3270 9.6108 4.3533 C.2 1 noname 0.0191 6 C5 3.8020 8.6738 3.4563 C.2 1 noname 0.0013 7 C6 2.3241 8.5378 1.5134 C.2 1 noname -0.0230 8 C7 3.6810 13.3098 4.5973 C.2 1 noname 0.0090 9 C8 5.1260 11.8138 5.9073 C.2 1 noname -0.0248 10 C9 5.2319 9.4159 5.4233 C.2 1 noname 0.0055 11 C10 4.0140 7.2799 3.3924 C.2 1 noname -0.0373 12 C11 2.5350 7.1489 1.4534 C.2 1 noname -0.0523 13 C12 2.2840 13.5309 4.5333 C.2 1 noname 0.0537 14 C13 4.5489 14.4118 4.4284 C.2 1 noname -0.0200 15 C14 5.6239 10.5309 6.1924 C.2 1 noname -0.0214 16 N1 5.6959 8.1839 5.7434 N.3 1 noname -0.1317 17 C15 3.3779 6.5229 2.3904 C.2 1 noname -0.0549 18 O1 1.4129 12.4879 4.7384 O.3 1 noname -0.1934 19 C16 1.7659 14.8239 4.2824 C.2 1 noname 0.0217 20 C17 4.0409 15.6969 4.1824 C.2 1 noname -0.0510 21 C18 7.0028 7.8240 5.7644 C.2 1 noname 0.1365 22 C19 0.0449 12.6050 4.6565 C.2 1 noname -0.0514 23 C20 0.3609 14.9779 4.2234 C.2 1 noname 0.0918 24 C21 2.6548 15.9039 4.1064 C.2 1 noname -0.0099 25 O2 7.9237 8.6290 5.4985 O.2 1 noname -0.2710 26 C22 7.3407 6.4331 6.0784 C.3 1 noname 0.0703 27 N2 -0.6970 11.4601 4.8235 N.3 1 noname -0.1049 28 C23 -0.4950 13.8761 4.4035 C.2 1 noname 0.0683 29 O3 -0.1590 16.0949 4.0025 O.2 1 noname -0.2932 30 N3 6.6417 5.5341 5.1495 N.3 1 noname -0.3087 31 C24 -0.0561 10.2001 5.0655 C.3 1 noname 0.0286 32 C25 -2.1271 11.3811 4.7546 C.3 1 noname 0.0286 33 C26 7.0487 4.1412 5.3726 C.3 1 noname -0.0031 34 C27 -0.4442 9.2162 3.9516 C.3 1 noname 0.0599 35 C28 -2.5261 10.3902 3.6496 C.3 1 noname 0.0599 36 C29 6.2046 3.2022 4.4986 C.3 1 noname -0.0278 37 O4 -1.8662 9.1433 3.8606 O.3 1 noname -0.3786 38 C30 6.3276 3.5563 3.0067 C.3 1 noname -0.0004 39 N4 5.7816 2.4903 2.1407 N.3 1 noname -0.2986 40 C31 6.0755 2.8164 0.7298 C.3 1 noname 0.0219 41 C32 4.3206 2.3364 2.3148 C.3 1 noname 0.0219 42 C33 5.5464 1.7074 -0.1910 C.3 1 noname 0.0595 43 C34 3.7935 1.2314 1.3878 C.3 1 noname 0.0595 44 O5 4.1514 1.5275 0.0409 O.3 1 noname -0.3786 45 H1 1.7140 8.9968 0.8374 H 1 noname 0.0637 46 H2 5.4209 12.5969 6.4933 H 1 noname 0.0630 47 H3 4.6179 6.8049 4.0584 H 1 noname 0.0629 48 H4 2.0780 6.5949 0.7295 H 1 noname 0.0623 49 H5 5.5619 14.2829 4.4754 H 1 noname 0.0630 50 H6 6.2729 10.4100 6.9704 H 1 noname 0.0639 51 H7 5.0429 7.4860 5.9074 H 1 noname 0.1371 52 H8 3.5289 5.5160 2.3435 H 1 noname 0.0622 53 H9 4.6798 16.4819 4.0565 H 1 noname 0.0623 54 H10 2.2978 16.8440 3.9255 H 1 noname 0.0631 55 H11 8.4197 6.2921 5.9935 H 1 noname 0.0525 56 H12 7.0307 6.2151 7.1005 H 1 noname 0.0525 57 H13 -1.5001 14.0221 4.3446 H 1 noname 0.0702 58 H14 6.9467 5.7852 4.2056 H 1 noname 0.1227 59 H15 -0.4031 9.8032 6.0206 H 1 noname 0.0459 60 H16 1.0318 10.2652 5.1006 H 1 noname 0.0459 61 H17 -2.6152 12.3311 4.5506 H 1 noname 0.0459 62 H18 -2.5041 11.0082 5.7086 H 1 noname 0.0459 63 H19 8.1036 4.0203 5.1236 H 1 noname 0.0428 64 H20 6.8946 3.8743 6.4196 H 1 noname 0.0428 65 H21 -0.0402 8.2293 4.1767 H 1 noname 0.0580 66 H22 -0.0362 9.5632 3.0017 H 1 noname 0.0580 67 H23 -3.6052 10.2353 3.6687 H 1 noname 0.0580 68 H24 -2.2412 10.7952 2.6777 H 1 noname 0.0580 69 H25 6.5455 2.1783 4.6547 H 1 noname 0.0292 70 H26 5.1626 3.2823 4.8087 H 1 noname 0.0292 71 H27 5.8105 4.4983 2.8137 H 1 noname 0.0431 72 H28 7.3865 3.6843 2.7767 H 1 noname 0.0431 73 H29 7.1534 2.9014 0.5868 H 1 noname 0.0454 74 H30 5.6044 3.7624 0.4559 H 1 noname 0.0454 75 H31 4.0905 2.0555 3.3418 H 1 noname 0.0454 76 H32 3.8115 3.2714 2.0778 H 1 noname 0.0454 77 H33 5.7074 1.9885 -1.2320 H 1 noname 0.0579 78 H34 6.0764 0.7765 0.0159 H 1 noname 0.0579 79 H35 4.2265 0.2735 1.6809 H 1 noname 0.0579 80 H36 2.7085 1.1735 1.4699 H 1 noname 0.0579 @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 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 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 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 31 34 1 53 31 59 1 54 31 60 1 55 32 35 1 56 32 61 1 57 32 62 1 58 33 36 1 59 33 63 1 60 33 64 1 61 34 37 1 62 34 65 1 63 34 66 1 64 35 37 1 65 35 67 1 66 35 68 1 67 36 38 1 68 36 69 1 69 36 70 1 70 38 39 1 71 38 71 1 72 38 72 1 73 39 40 1 74 39 41 1 75 40 42 1 76 40 73 1 77 40 74 1 78 41 43 1 79 41 75 1 80 41 76 1 81 42 44 1 82 42 77 1 83 42 78 1 84 43 44 1 85 43 79 1 86 43 80 1 @SUBSTRUCTURE 1 noname 1