@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4001 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.0607 -0.2686 1.9710 S.3 1 noname -0.0620 2 S2 1.7476 -1.8826 3.2301 S.3 1 noname -0.0620 3 C1 0.4675 0.2144 1.4970 C.2 1 noname -0.0618 4 C2 1.2545 -1.1035 4.6962 C.2 1 noname -0.0618 5 N1 -0.6365 -0.5465 1.5991 N.3 1 noname -0.0420 6 C3 0.1235 1.4675 0.9891 C.2 1 noname 0.0016 7 N2 0.9765 0.2075 4.8043 N.3 1 noname -0.0420 8 C4 1.0795 -1.7175 5.9383 C.2 1 noname 0.0016 9 C5 -1.6896 0.1585 1.1621 C.2 1 noname -0.0745 10 C6 -1.2506 1.4225 0.7721 C.2 1 noname -0.0234 11 C7 1.0335 2.6026 0.7651 C.3 1 noname -0.0165 12 C8 0.6194 0.4746 6.0664 C.2 1 noname -0.0745 13 C9 0.6744 -0.7064 6.8054 C.2 1 noname -0.0234 14 C10 1.2974 -3.1405 6.2614 C.3 1 noname -0.0165 15 C11 -3.0427 -0.2024 1.0692 C.2 1 noname -0.0426 16 C12 -2.1496 2.3776 0.2682 C.2 1 noname -0.0386 17 C13 0.7664 3.7467 1.7662 C.3 1 noname 0.0253 18 C14 0.2433 1.6897 6.6595 C.2 1 noname -0.0426 19 C15 0.3594 -0.7154 8.1745 C.2 1 noname -0.0386 20 C16 2.7504 -3.6254 6.0514 C.3 1 noname 0.0253 21 C17 -3.9547 0.7466 0.5662 C.2 1 noname -0.0511 22 C18 -3.5118 2.0276 0.1682 C.2 1 noname -0.0539 23 C19 1.7074 4.8547 1.5662 C.2 1 noname 0.0386 24 C20 -0.0776 1.6918 8.0326 C.2 1 noname -0.0511 25 C21 -0.0196 0.4976 8.7846 C.2 1 noname -0.0539 26 C22 3.7274 -2.9873 6.9455 C.2 1 noname 0.0386 27 O1 1.7273 5.4498 0.4653 O.2 1 noname -0.2965 28 N3 2.5314 5.2318 2.5663 N.3 1 noname -0.0772 29 O2 4.3304 -3.6763 7.7976 O.2 1 noname -0.2965 30 N4 3.9924 -1.6712 6.8156 N.3 1 noname -0.0772 31 C23 3.4543 6.3049 2.4344 C.3 1 noname 0.0278 32 C24 4.9514 -0.9881 7.6086 C.3 1 noname 0.0278 33 C25 4.1733 6.5280 3.7035 C.2 1 noname -0.0486 34 C26 4.9733 0.4348 7.2247 C.2 1 noname -0.0486 35 C27 3.4663 6.9270 4.8566 C.2 1 noname -0.0531 36 C28 5.5723 6.3670 3.7786 C.2 1 noname -0.0531 37 C29 6.0943 0.9939 6.5777 C.2 1 noname -0.0531 38 C30 3.8542 1.2509 7.4877 C.2 1 noname -0.0531 39 C31 4.1452 7.1591 6.0647 C.2 1 noname -0.0594 40 C32 6.2523 6.6000 4.9866 C.2 1 noname -0.0594 41 C33 6.0892 2.3440 6.1847 C.2 1 noname -0.0594 42 C34 3.8462 2.5990 7.0918 C.2 1 noname -0.0594 43 C35 5.5393 6.9961 6.1297 C.2 1 noname -0.0613 44 C36 4.9622 3.1441 6.4368 C.2 1 noname -0.0613 45 H1 -0.6645 -1.4565 1.9332 H 1 noname 0.1533 46 H2 1.0214 0.8536 4.0823 H 1 noname 0.1533 47 H3 0.9034 2.9646 -0.2568 H 1 noname 0.0322 48 H4 2.0654 2.2676 0.8842 H 1 noname 0.0322 49 H5 0.6454 -3.7355 5.6204 H 1 noname 0.0322 50 H6 1.0154 -3.3354 7.2975 H 1 noname 0.0322 51 H7 -3.3577 -1.1283 1.3593 H 1 noname 0.0642 52 H8 -1.8287 3.3027 -0.0197 H 1 noname 0.0629 53 H9 0.8663 3.3667 2.7843 H 1 noname 0.0364 54 H10 -0.2456 4.1287 1.6312 H 1 noname 0.0364 55 H11 0.2083 2.5508 6.1135 H 1 noname 0.0642 56 H12 0.4043 -1.5773 8.7196 H 1 noname 0.0629 57 H13 3.0544 -3.4554 5.0184 H 1 noname 0.0364 58 H14 2.7684 -4.7004 6.2345 H 1 noname 0.0364 59 H15 -4.9438 0.5067 0.4892 H 1 noname 0.0623 60 H16 -4.1838 2.7047 -0.1947 H 1 noname 0.0622 61 H17 -0.3517 2.5629 8.4866 H 1 noname 0.0623 62 H18 -0.2537 0.5137 9.7777 H 1 noname 0.0622 63 H19 2.4883 4.7539 3.4094 H 1 noname 0.1313 64 H20 3.5063 -1.1702 6.1426 H 1 noname 0.1313 65 H21 4.1573 6.0690 1.6324 H 1 noname 0.0483 66 H22 2.9193 7.2190 2.1664 H 1 noname 0.0483 67 H23 4.6933 -1.0761 8.6667 H 1 noname 0.0483 68 H24 5.9314 -1.4451 7.4517 H 1 noname 0.0483 69 H25 2.4532 7.0531 4.8157 H 1 noname 0.0626 70 H26 6.0993 6.0820 2.9526 H 1 noname 0.0626 71 H27 6.9133 0.4160 6.3817 H 1 noname 0.0626 72 H28 3.0412 0.8599 7.9638 H 1 noname 0.0626 73 H29 3.6252 7.4462 6.8947 H 1 noname 0.0622 74 H30 7.2643 6.4791 5.0327 H 1 noname 0.0622 75 H31 6.9012 2.7411 5.7128 H 1 noname 0.0622 76 H32 3.0281 3.1801 7.2778 H 1 noname 0.0622 77 H33 6.0323 7.1632 7.0068 H 1 noname 0.0622 78 H34 4.9541 4.1212 6.1458 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 45 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 46 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 47 1 21 11 48 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 49 1 27 14 50 1 28 15 21 2 29 15 51 1 30 16 22 2 31 16 52 1 32 17 23 1 33 17 53 1 34 17 54 1 35 18 24 2 36 18 55 1 37 19 25 2 38 19 56 1 39 20 26 1 40 20 57 1 41 20 58 1 42 21 22 1 43 21 59 1 44 22 60 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 61 1 49 25 62 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 63 1 54 30 32 1 55 30 64 1 56 31 33 1 57 31 65 1 58 31 66 1 59 32 34 1 60 32 67 1 61 32 68 1 62 33 35 2 63 33 36 1 64 34 37 2 65 34 38 1 66 35 39 1 67 35 69 1 68 36 40 2 69 36 70 1 70 37 41 1 71 37 71 1 72 38 42 2 73 38 72 1 74 39 43 2 75 39 73 1 76 40 43 1 77 40 74 1 78 41 44 2 79 41 75 1 80 42 44 1 81 42 76 1 82 43 77 1 83 44 78 1 @SUBSTRUCTURE 1 noname 1