@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4004 92 97 1 SMALL USER_CHARGES @ATOM 1 S1 2.1280 -0.4430 1.8618 S.3 1 noname -0.0620 2 S2 1.6590 -2.2189 2.8138 S.3 1 noname -0.0620 3 C1 0.5620 0.2159 1.5319 C.2 1 noname -0.0618 4 C2 1.6599 -1.7329 4.4738 C.2 1 noname -0.0618 5 N1 -0.5950 -0.4530 1.6800 N.3 1 noname -0.0420 6 C3 0.2989 1.4989 1.0490 C.2 1 noname 0.0016 7 N2 2.2178 -0.5998 4.9348 N.3 1 noname -0.0420 8 C4 1.0908 -2.4378 5.5358 C.2 1 noname 0.0016 9 C5 -1.6040 0.3380 1.2940 C.2 1 noname -0.0745 10 C6 -1.0819 1.5659 0.8911 C.2 1 noname -0.0234 11 C7 1.2928 2.5459 0.7571 C.3 1 noname -0.0165 12 C8 2.0478 -0.5418 6.2618 C.2 1 noname -0.0745 13 C9 1.3418 -1.6717 6.6718 C.2 1 noname -0.0234 14 C10 0.3678 -3.7217 5.4599 C.3 1 noname -0.0165 15 C11 -2.9840 0.0841 1.2521 C.2 1 noname -0.0426 16 C12 -1.9220 2.5929 0.4302 C.2 1 noname -0.0386 17 C13 1.9708 3.0609 2.0441 C.3 1 noname 0.0253 18 C14 2.4537 0.4361 7.1818 C.2 1 noname -0.0426 19 C15 1.0058 -1.8636 8.0229 C.2 1 noname -0.0386 20 C16 -0.9361 -3.6736 4.6300 C.3 1 noname 0.0253 21 C17 -3.8370 1.1071 0.7912 C.2 1 noname -0.0511 22 C18 -3.3110 2.3520 0.3832 C.2 1 noname -0.0539 23 C19 3.0127 4.0470 1.7421 C.2 1 noname 0.0386 24 C20 2.1247 0.2542 8.5399 C.2 1 noname -0.0511 25 C21 1.4057 -0.8866 8.9569 C.2 1 noname -0.0539 26 C22 -1.9501 -2.7646 5.1840 C.2 1 noname 0.0386 27 O1 4.1916 3.8300 2.1002 O.2 1 noname -0.2965 28 N3 2.6926 5.1760 1.0762 N.3 1 noname -0.0772 29 O2 -2.9531 -3.2345 5.7650 O.2 1 noname -0.2965 30 N4 -1.8002 -1.4336 5.0361 N.3 1 noname -0.0772 31 C23 3.6525 6.1700 0.7433 C.3 1 noname 0.0279 32 C24 -2.7202 -0.4836 5.5581 C.3 1 noname 0.0279 33 C25 3.0125 7.2670 -0.0046 C.2 1 noname -0.0155 34 C26 -2.3103 0.8723 5.1512 C.2 1 noname -0.0155 35 C27 2.0485 8.0821 0.6203 C.2 1 noname -0.0073 36 C28 3.3545 7.5221 -1.3465 C.2 1 noname -0.0474 37 C29 -1.0424 1.3643 5.5162 C.2 1 noname -0.0073 38 C30 -3.1563 1.6823 4.3703 C.2 1 noname -0.0474 39 C31 1.4215 9.1241 -0.0855 C.2 1 noname 0.0500 40 C32 2.7334 8.5651 -2.0524 C.2 1 noname 0.0037 41 C33 -0.6035 2.6223 5.0693 C.2 1 noname 0.0500 42 C34 -2.7274 2.9463 3.9333 C.2 1 noname 0.0037 43 O3 0.5074 9.8831 0.5614 O.3 1 noname -0.2760 44 C35 1.7554 9.3761 -1.4354 C.2 1 noname 0.0210 45 O4 0.6463 3.0244 5.3963 O.3 1 noname -0.2760 46 C36 -1.4445 3.4264 4.2684 C.2 1 noname 0.0210 47 C37 1.1454 10.3901 -2.1463 C.2 1 noname 0.0965 48 C38 -1.0275 4.6474 3.7885 C.2 1 noname 0.0965 49 O5 1.7703 10.9951 -3.0082 O.2 1 noname -0.2559 50 O6 -0.1365 10.6872 -1.9222 O.3 1 noname -0.2082 51 O7 -0.3806 5.4074 4.4965 O.2 1 noname -0.2559 52 O8 -1.3216 4.9864 2.5315 O.3 1 noname -0.2082 53 C39 -0.7706 11.7252 -2.6721 C.3 1 noname 0.0457 54 C40 -0.7936 6.1925 1.9786 C.3 1 noname 0.0457 55 H1 -0.6830 -1.3659 1.9940 H 1 noname 0.1533 56 H2 2.6777 0.0621 4.3959 H 1 noname 0.1533 57 H3 0.8048 3.3849 0.2572 H 1 noname 0.0322 58 H4 2.0467 2.1340 0.0832 H 1 noname 0.0322 59 H5 0.1198 -4.0666 6.4649 H 1 noname 0.0322 60 H6 1.0318 -4.4606 5.0090 H 1 noname 0.0322 61 H7 -3.3580 -0.8167 1.5501 H 1 noname 0.0642 62 H8 -1.5420 3.4949 0.1402 H 1 noname 0.0629 63 H9 2.4217 2.2270 2.5851 H 1 noname 0.0364 64 H10 1.2257 3.5309 2.6871 H 1 noname 0.0364 65 H11 2.9737 1.2591 6.8749 H 1 noname 0.0642 66 H12 0.4857 -2.6885 8.3249 H 1 noname 0.0629 67 H13 -1.3521 -4.6815 4.6151 H 1 noname 0.0364 68 H14 -0.7182 -3.3846 3.6011 H 1 noname 0.0364 69 H15 -4.8440 0.9461 0.7542 H 1 noname 0.0623 70 H16 -3.9400 3.0840 0.0553 H 1 noname 0.0622 71 H17 2.4086 0.9532 9.2269 H 1 noname 0.0623 72 H18 1.1737 -1.0056 9.9429 H 1 noname 0.0622 73 H19 1.7706 5.3060 0.8063 H 1 noname 0.1313 74 H20 -1.0232 -1.1105 4.5532 H 1 noname 0.1313 75 H21 4.0985 6.5690 1.6563 H 1 noname 0.0483 76 H22 4.4435 5.7111 0.1453 H 1 noname 0.0483 77 H23 -2.7333 -0.5475 6.6481 H 1 noname 0.0483 78 H24 -3.7212 -0.7095 5.1832 H 1 noname 0.0483 79 H25 1.8034 7.9161 1.5974 H 1 noname 0.0653 80 H26 4.0544 6.9451 -1.8144 H 1 noname 0.0626 81 H27 -0.4275 0.7914 6.0922 H 1 noname 0.0653 82 H28 -4.0813 1.3444 4.1004 H 1 noname 0.0626 83 H29 2.9944 8.7301 -3.0263 H 1 noname 0.0632 84 H30 -3.3515 3.5104 3.3544 H 1 noname 0.0632 85 H31 0.3544 9.6351 1.4965 H 1 noname 0.2182 86 H32 1.1372 2.4025 5.9734 H 1 noname 0.2182 87 H33 -1.8046 11.8222 -2.3441 H 1 noname 0.0536 88 H34 -0.2536 12.6722 -2.5081 H 1 noname 0.0536 89 H35 -0.7536 11.4812 -3.7350 H 1 noname 0.0536 90 H36 -1.1197 6.2855 0.9427 H 1 noname 0.0536 91 H37 -1.1516 7.0525 2.5467 H 1 noname 0.0536 92 H38 0.2952 6.1635 2.0106 H 1 noname 0.0536 @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 55 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 56 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 57 1 21 11 58 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 59 1 27 14 60 1 28 15 21 2 29 15 61 1 30 16 22 2 31 16 62 1 32 17 23 1 33 17 63 1 34 17 64 1 35 18 24 2 36 18 65 1 37 19 25 2 38 19 66 1 39 20 26 1 40 20 67 1 41 20 68 1 42 21 22 1 43 21 69 1 44 22 70 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 71 1 49 25 72 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 73 1 54 30 32 1 55 30 74 1 56 31 33 1 57 31 75 1 58 31 76 1 59 32 34 1 60 32 77 1 61 32 78 1 62 33 35 2 63 33 36 1 64 34 37 2 65 34 38 1 66 35 39 1 67 35 79 1 68 36 40 2 69 36 80 1 70 37 41 1 71 37 81 1 72 38 42 2 73 38 82 1 74 39 43 1 75 39 44 2 76 40 44 1 77 40 83 1 78 41 45 1 79 41 46 2 80 42 46 1 81 42 84 1 82 43 85 1 83 44 47 1 84 45 86 1 85 46 48 1 86 47 49 2 87 47 50 1 88 48 51 2 89 48 52 1 90 50 53 1 91 52 54 1 92 53 87 1 93 53 88 1 94 53 89 1 95 54 90 1 96 54 91 1 97 54 92 1 @SUBSTRUCTURE 1 noname 1