@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4005 86 91 1 SMALL USER_CHARGES @ATOM 1 S1 2.3931 0.0885 2.1270 S.3 1 noname -0.0620 2 S2 2.6840 -1.9323 1.7860 S.3 1 noname -0.0620 3 C1 0.7340 0.3636 1.7151 C.2 1 noname -0.0618 4 C2 2.6460 -2.0343 0.0571 C.2 1 noname -0.0618 5 N1 -0.2580 -0.5332 1.8471 N.3 1 noname -0.0420 6 C3 0.2329 1.5347 1.1451 C.2 1 noname 0.0016 7 N2 2.2389 -1.0462 -0.7607 N.3 1 noname -0.0420 8 C4 3.0109 -3.1443 -0.7058 C.2 1 noname 0.0016 9 C5 -1.3961 0.0147 1.3991 C.2 1 noname -0.0745 10 C6 -1.1270 1.3078 0.9522 C.2 1 noname -0.0234 11 C7 1.0129 2.7277 0.7751 C.3 1 noname -0.0165 12 C8 2.3248 -1.4672 -2.0287 C.2 1 noname -0.0745 13 C9 2.8068 -2.7752 -2.0327 C.2 1 noname -0.0234 14 C10 3.5299 -4.4262 -0.2037 C.3 1 noname -0.0165 15 C11 -2.6911 -0.5221 1.3302 C.2 1 noname -0.0426 16 C12 -2.1421 2.1138 0.4112 C.2 1 noname -0.0386 17 C13 2.0278 2.3998 -0.3417 C.3 1 noname 0.0253 18 C14 2.0158 -0.8021 -3.2246 C.2 1 noname -0.0426 19 C15 3.0108 -3.4681 -3.2377 C.2 1 noname -0.0386 20 C16 2.5208 -5.5751 -0.4107 C.3 1 noname 0.0253 21 C17 -3.7202 0.2779 0.7932 C.2 1 noname -0.0511 22 C18 -3.4471 1.5859 0.3363 C.2 1 noname -0.0539 23 C19 2.8347 3.5569 -0.7626 C.2 1 noname 0.0386 24 C20 2.2157 -1.4860 -4.4405 C.2 1 noname -0.0511 25 C21 2.7098 -2.8090 -4.4476 C.2 1 noname -0.0539 26 C22 3.0778 -6.8480 0.0613 C.2 1 noname 0.0386 27 O1 2.6526 4.6850 -0.2566 O.2 1 noname -0.2965 28 N3 3.8026 3.4359 -1.6946 N.3 1 noname -0.0772 29 O2 4.0838 -7.3240 -0.5105 O.2 1 noname -0.2965 30 N4 2.5147 -7.4870 1.1074 N.3 1 noname -0.0772 31 C23 4.1116 2.2080 -2.3425 C.3 1 noname 0.0279 32 C24 3.0227 -8.7139 1.6135 C.3 1 noname 0.0279 33 C25 5.2505 2.3740 -3.2635 C.2 1 noname -0.0159 34 C26 2.2176 -9.1689 2.7615 C.2 1 noname -0.0159 35 C27 5.0985 2.1531 -4.6454 C.2 1 noname -0.0075 36 C28 6.5145 2.7381 -2.7634 C.2 1 noname -0.0475 37 C29 0.8625 -9.5108 2.5866 C.2 1 noname -0.0075 38 C30 2.7905 -9.2828 4.0426 C.2 1 noname -0.0475 39 C31 6.1914 2.2981 -5.5184 C.2 1 noname 0.0496 40 C32 7.6084 2.8822 -3.6333 C.2 1 noname 0.0033 41 C33 0.0884 -9.9567 3.6727 C.2 1 noname 0.0496 42 C34 2.0195 -9.7287 5.1287 C.2 1 noname 0.0033 43 O3 5.9894 2.0932 -6.8413 O.3 1 noname -0.2760 44 C35 7.4634 2.6622 -5.0213 C.2 1 noname 0.0208 45 O4 -1.2036 -10.2897 3.4488 O.3 1 noname -0.2760 46 C36 0.6594 -10.0687 4.9618 C.2 1 noname 0.0208 47 C37 8.5523 2.7993 -5.8612 C.2 1 noname 0.0934 48 C38 -0.0836 -10.5036 6.0418 C.2 1 noname 0.0934 49 O5 9.4843 3.5384 -5.5822 O.2 1 noname -0.2571 50 O6 8.6552 2.1134 -6.9852 O.3 1 noname -0.2173 51 O7 0.4383 -11.0696 6.9899 O.2 1 noname -0.2571 52 O8 -1.3866 -10.2986 6.1189 O.3 1 noname -0.2173 53 H1 -0.1650 -1.4302 2.2042 H 1 noname 0.1533 54 H2 1.9268 -0.1731 -0.4766 H 1 noname 0.1533 55 H3 1.5438 3.0918 1.6572 H 1 noname 0.0322 56 H4 0.3438 3.5148 0.4242 H 1 noname 0.0322 57 H5 3.7439 -4.3391 0.8633 H 1 noname 0.0322 58 H6 4.4628 -4.6531 -0.7237 H 1 noname 0.0322 59 H7 -2.8832 -1.4691 1.6582 H 1 noname 0.0642 60 H8 -1.9441 3.0579 0.0783 H 1 noname 0.0629 61 H9 1.4907 2.0189 -1.2117 H 1 noname 0.0364 62 H10 2.7137 1.6318 0.0133 H 1 noname 0.0364 63 H11 1.6567 0.1529 -3.2145 H 1 noname 0.0642 64 H12 3.3698 -4.4231 -3.2406 H 1 noname 0.0629 65 H13 2.2798 -5.6781 -1.4696 H 1 noname 0.0364 66 H14 1.6048 -5.3510 0.1383 H 1 noname 0.0364 67 H15 -4.6692 -0.0910 0.7342 H 1 noname 0.0623 68 H16 -4.2012 2.1539 -0.0516 H 1 noname 0.0622 69 H17 2.0006 -1.0210 -5.3235 H 1 noname 0.0623 70 H18 2.8497 -3.2930 -5.3355 H 1 noname 0.0622 71 H19 4.3126 4.2280 -1.9265 H 1 noname 0.1313 72 H20 1.7397 -7.0889 1.5325 H 1 noname 0.1313 73 H21 4.3725 1.4511 -1.6005 H 1 noname 0.0483 74 H22 3.2295 1.8690 -2.8895 H 1 noname 0.0483 75 H23 4.0636 -8.5698 1.9105 H 1 noname 0.0483 76 H24 2.9906 -9.4749 0.8305 H 1 noname 0.0483 77 H25 4.1874 1.8861 -5.0204 H 1 noname 0.0653 78 H26 6.6414 2.8972 -1.7633 H 1 noname 0.0626 79 H27 0.4385 -9.4377 1.6607 H 1 noname 0.0653 80 H28 3.7714 -9.0417 4.1877 H 1 noname 0.0626 81 H29 8.5174 3.1442 -3.2473 H 1 noname 0.0632 82 H30 2.4564 -9.8017 6.0497 H 1 noname 0.0632 83 H31 5.0733 1.8422 -7.0833 H 1 noname 0.2182 84 H32 -1.5006 -10.1856 2.5208 H 1 noname 0.2182 85 H33 9.4772 2.3004 -7.4831 H 1 noname 0.2216 86 H34 -1.7907 -10.6505 6.9380 H 1 noname 0.2216 @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 53 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 54 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 55 1 21 11 56 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 57 1 27 14 58 1 28 15 21 2 29 15 59 1 30 16 22 2 31 16 60 1 32 17 23 1 33 17 61 1 34 17 62 1 35 18 24 2 36 18 63 1 37 19 25 2 38 19 64 1 39 20 26 1 40 20 65 1 41 20 66 1 42 21 22 1 43 21 67 1 44 22 68 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 69 1 49 25 70 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 71 1 54 30 32 1 55 30 72 1 56 31 33 1 57 31 73 1 58 31 74 1 59 32 34 1 60 32 75 1 61 32 76 1 62 33 35 2 63 33 36 1 64 34 37 2 65 34 38 1 66 35 39 1 67 35 77 1 68 36 40 2 69 36 78 1 70 37 41 1 71 37 79 1 72 38 42 2 73 38 80 1 74 39 43 1 75 39 44 2 76 40 44 1 77 40 81 1 78 41 45 1 79 41 46 2 80 42 46 1 81 42 82 1 82 43 83 1 83 44 47 1 84 45 84 1 85 46 48 1 86 47 49 2 87 47 50 1 88 48 51 2 89 48 52 1 90 50 85 1 91 52 86 1 @SUBSTRUCTURE 1 noname 1