@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4008 92 97 1 SMALL USER_CHARGES @ATOM 1 S1 2.1319 0.4439 2.4876 S.3 1 noname -0.0619 2 S2 2.0369 -1.3670 3.4836 S.3 1 noname -0.0619 3 C1 0.5439 0.6079 1.8216 C.2 1 noname -0.0614 4 C2 1.2678 -0.9810 4.9857 C.2 1 noname -0.0614 5 N1 -0.4251 -0.3220 1.9027 N.3 1 noname -0.0419 6 C3 0.0638 1.7200 1.1277 C.2 1 noname 0.0022 7 N2 0.9187 0.2550 5.3848 N.3 1 noname -0.0419 8 C4 0.9147 -1.9029 5.9738 C.2 1 noname 0.0022 9 C5 -1.5221 0.1420 1.2888 C.2 1 noname -0.0745 10 C6 -1.2542 1.4180 0.7957 C.2 1 noname -0.0230 11 C7 0.8067 2.9581 0.8357 C.3 1 noname -0.0004 12 C8 0.3656 0.1781 6.6029 C.2 1 noname -0.0745 13 C9 0.3507 -1.1568 7.0038 C.2 1 noname -0.0230 14 C10 1.1127 -3.3619 5.9198 C.3 1 noname -0.0004 15 C11 -2.7782 -0.4569 1.1118 C.2 1 noname -0.0426 16 C12 -2.2402 2.1541 0.1168 C.2 1 noname -0.0385 17 C13 1.1157 3.7611 2.1198 C.3 1 noname 0.0922 18 C14 -0.1433 1.1912 7.4289 C.2 1 noname -0.0426 19 C15 -0.1793 -1.5328 8.2509 C.2 1 noname -0.0385 20 C16 0.3206 -4.0618 4.7829 C.3 1 noname 0.0922 21 C17 -3.7762 0.2711 0.4329 C.2 1 noname -0.0511 22 C18 -3.5093 1.5672 -0.0590 C.2 1 noname -0.0539 23 N3 -0.1033 4.1852 2.7279 N.3 1 noname -0.0373 24 C19 1.9157 4.9542 1.8028 C.2 1 noname 0.0475 25 C20 -0.6774 0.8282 8.6820 C.2 1 noname -0.0511 26 C21 -0.6933 -0.5237 9.0899 C.2 1 noname -0.0539 27 N4 0.7666 -5.4108 4.6509 N.3 1 noname -0.0373 28 C22 -1.1384 -4.0507 5.0299 C.2 1 noname 0.0475 29 C23 -0.5243 3.7943 3.9539 C.2 1 noname 0.0928 30 O1 1.4656 5.8123 1.0089 O.2 1 noname -0.2904 31 N5 3.1236 5.1233 2.3809 N.3 1 noname -0.0714 32 C24 1.9705 -5.7717 4.1450 C.2 1 noname 0.0928 33 O2 -1.7565 -5.1187 5.2470 O.2 1 noname -0.2904 34 N6 -1.8195 -2.8857 4.9860 N.3 1 noname -0.0714 35 O3 0.1795 3.0084 4.6300 O.2 1 noname -0.2593 36 C25 -1.8104 4.3014 4.4700 C.3 1 noname 0.4653 37 C26 3.9436 6.2554 2.1279 C.3 1 noname 0.0278 38 O4 2.7654 -4.8856 3.7551 O.2 1 noname -0.2593 39 C27 2.3164 -7.2037 4.0510 C.3 1 noname 0.4653 40 C28 -3.2265 -2.8096 5.1730 C.3 1 noname 0.0278 41 F1 -2.8285 3.9164 3.6320 F 1 noname -0.1622 42 F2 -1.7804 5.6724 4.5231 F 1 noname -0.1622 43 F3 -2.0865 3.8314 5.7321 F 1 noname -0.1622 44 C29 5.1696 6.1864 2.9430 C.2 1 noname -0.0486 45 F4 3.5644 -7.4037 3.5091 F 1 noname -0.1622 46 F5 2.2974 -7.7677 5.3031 F 1 noname -0.1622 47 F6 1.3974 -7.8527 3.2641 F 1 noname -0.1622 48 C30 -3.6806 -1.4105 5.0811 C.2 1 noname -0.0486 49 C31 5.0845 6.2335 4.3501 C.2 1 noname -0.0531 50 C32 6.4375 6.0825 2.3350 C.2 1 noname -0.0531 51 C33 -4.5447 -0.9944 4.0471 C.2 1 noname -0.0531 52 C34 -3.2576 -0.4674 6.0391 C.2 1 noname -0.0531 53 C35 6.2475 6.1745 5.1371 C.2 1 noname -0.0594 54 C36 7.6015 6.0235 3.1201 C.2 1 noname -0.0594 55 C37 -4.9637 0.3445 3.9632 C.2 1 noname -0.0594 56 C38 -3.6777 0.8705 5.9592 C.2 1 noname -0.0594 57 C39 7.5064 6.0705 4.5212 C.2 1 noname -0.0613 58 C40 -4.5297 1.2776 4.9192 C.2 1 noname -0.0613 59 H1 -0.3421 -1.1850 2.3358 H 1 noname 0.1533 60 H2 1.0487 1.0721 4.8758 H 1 noname 0.1533 61 H3 0.2267 3.5852 0.1558 H 1 noname 0.0338 62 H4 1.7407 2.6911 0.3388 H 1 noname 0.0338 63 H5 2.1796 -3.5368 5.7759 H 1 noname 0.0338 64 H6 0.8306 -3.8128 6.8729 H 1 noname 0.0338 65 H7 -2.9663 -1.3928 1.4719 H 1 noname 0.0642 66 H8 -2.0473 3.0912 -0.2381 H 1 noname 0.0629 67 H9 1.6966 3.1302 2.7969 H 1 noname 0.0569 68 H10 -0.1294 2.1672 7.1300 H 1 noname 0.0642 69 H11 -0.1943 -2.5097 8.5439 H 1 noname 0.0629 70 H12 0.4976 -3.5527 3.8339 H 1 noname 0.0569 71 H13 -4.6993 -0.1418 0.2989 H 1 noname 0.0623 72 H14 -4.2413 2.0842 -0.5470 H 1 noname 0.0622 73 H15 -0.6704 4.7913 2.2269 H 1 noname 0.1321 74 H16 -1.0544 1.5483 9.2991 H 1 noname 0.0623 75 H17 -1.0834 -0.7726 10.0000 H 1 noname 0.0622 76 H18 0.1535 -6.1177 4.9110 H 1 noname 0.1321 77 H19 3.4386 4.4463 2.9990 H 1 noname 0.1314 78 H20 -1.3265 -2.0676 4.8170 H 1 noname 0.1314 79 H21 3.3996 7.1684 2.3810 H 1 noname 0.0483 80 H22 4.1896 6.2844 1.0640 H 1 noname 0.0483 81 H23 -3.7176 -3.4206 4.4121 H 1 noname 0.0483 82 H24 -3.4886 -3.2066 6.1561 H 1 noname 0.0483 83 H25 4.1734 6.3125 4.8031 H 1 noname 0.0626 84 H26 6.5154 6.0485 1.3181 H 1 noname 0.0626 85 H27 -4.8637 -1.6654 3.3462 H 1 noname 0.0626 86 H28 -2.6437 -0.7574 6.7992 H 1 noname 0.0626 87 H29 6.1785 6.2095 6.1542 H 1 noname 0.0622 88 H30 8.5154 5.9476 2.6731 H 1 noname 0.0622 89 H31 -5.5818 0.6396 3.2072 H 1 noname 0.0622 90 H32 -3.3628 1.5456 6.6572 H 1 noname 0.0622 91 H33 8.3514 6.0286 5.0922 H 1 noname 0.0622 92 H34 -4.8328 2.2497 4.8593 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 59 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 60 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 61 1 21 11 62 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 63 1 27 14 64 1 28 15 21 2 29 15 65 1 30 16 22 2 31 16 66 1 32 17 23 1 33 17 24 1 34 17 67 1 35 18 25 2 36 18 68 1 37 19 26 2 38 19 69 1 39 20 27 1 40 20 28 1 41 20 70 1 42 21 22 1 43 21 71 1 44 22 72 1 45 23 29 1 46 23 73 1 47 24 30 2 48 24 31 1 49 25 26 1 50 25 74 1 51 26 75 1 52 27 32 1 53 27 76 1 54 28 33 2 55 28 34 1 56 29 35 2 57 29 36 1 58 31 37 1 59 31 77 1 60 32 38 2 61 32 39 1 62 34 40 1 63 34 78 1 64 36 41 1 65 36 42 1 66 36 43 1 67 37 44 1 68 37 79 1 69 37 80 1 70 39 45 1 71 39 46 1 72 39 47 1 73 40 48 1 74 40 81 1 75 40 82 1 76 44 49 2 77 44 50 1 78 48 51 2 79 48 52 1 80 49 53 1 81 49 83 1 82 50 54 2 83 50 84 1 84 51 55 1 85 51 85 1 86 52 56 2 87 52 86 1 88 53 57 2 89 53 87 1 90 54 57 1 91 54 88 1 92 55 58 2 93 55 89 1 94 56 58 1 95 56 90 1 96 57 91 1 97 58 92 1 @SUBSTRUCTURE 1 noname 1