@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439880 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 8.1526 -3.8895 2.5315 S.3 1 noname -0.2063 2 C1 7.5485 -3.3695 0.9896 C.2 1 noname 0.0405 3 C2 6.6245 -3.4544 3.2146 C.2 1 noname 0.0149 4 C3 8.2935 -3.4244 -0.2083 C.2 1 noname -0.0023 5 C4 6.2415 -2.8554 1.0166 C.2 1 noname 0.0283 6 C5 5.7015 -2.9234 2.3047 C.2 1 noname 0.0034 7 C6 6.2995 -3.6064 4.5726 C.2 1 noname -0.0247 8 C7 9.5945 -3.9884 -0.2482 C.2 1 noname 0.0090 9 C8 7.6984 -2.9074 -1.3812 C.2 1 noname -0.0199 10 C9 5.6515 -2.3464 -0.1612 C.2 1 noname 0.0292 11 C10 4.4195 -2.5414 2.7547 C.2 1 noname -0.0416 12 C11 5.0234 -3.2214 5.0207 C.2 1 noname -0.0574 13 C12 9.8464 -5.2943 0.2387 C.2 1 noname 0.0535 14 C13 10.6674 -3.2533 -0.8002 C.2 1 noname -0.0202 15 C14 6.3974 -2.3763 -1.3572 C.2 1 noname -0.0078 16 O1 4.3894 -1.8333 -0.1152 O.3 1 noname -0.2690 17 C15 4.0864 -2.6913 4.1137 C.2 1 noname -0.0565 18 O2 8.8154 -6.0503 0.7428 O.3 1 noname -0.1934 19 C16 11.1493 -5.8443 0.1928 C.2 1 noname 0.0217 20 C17 11.9614 -3.7963 -0.8491 C.2 1 noname -0.0510 21 C18 3.9454 -0.7973 -0.9961 C.3 1 noname 0.0661 22 C19 8.9773 -7.3103 1.2718 C.2 1 noname -0.0514 23 C20 11.3373 -7.1522 0.7019 C.2 1 noname 0.0918 24 C21 12.2043 -5.0852 -0.3520 C.2 1 noname -0.0101 25 C22 2.6274 -0.2252 -0.4531 C.3 1 noname 0.0224 26 N1 7.8653 -7.9202 1.8009 N.3 1 noname -0.1049 27 C23 10.2603 -7.8782 1.2419 C.2 1 noname 0.0683 28 O3 12.4653 -7.6942 0.6929 O.2 1 noname -0.2932 29 N2 2.6903 -0.0032 1.0069 N.3 1 noname -0.2984 30 C24 6.5952 -7.2531 1.8089 C.3 1 noname 0.0286 31 C25 7.8422 -9.2202 2.4069 C.3 1 noname 0.0286 32 C26 1.3593 0.3537 1.5279 C.3 1 noname 0.0112 33 C27 3.6603 1.0497 1.3660 C.3 1 noname 0.0112 34 C28 6.1122 -7.1131 3.2610 C.3 1 noname 0.0599 35 C29 7.3522 -9.0921 3.8579 C.3 1 noname 0.0599 36 C30 1.4232 0.4828 3.0560 C.3 1 noname 0.0113 37 C31 3.7282 1.2048 2.8920 C.3 1 noname 0.0113 38 O4 6.1061 -8.3960 3.8830 O.3 1 noname -0.3786 39 N3 2.3922 1.5318 3.4321 N.3 1 noname -0.2983 40 C32 2.3782 1.7919 4.8931 C.3 1 noname 0.0041 41 C33 2.9881 0.6609 5.7422 C.3 1 noname -0.0498 42 C34 3.0911 3.1159 5.2082 C.3 1 noname -0.0498 43 H1 6.9814 -3.9934 5.2247 H 1 noname 0.0637 44 H2 8.2064 -2.9273 -2.2672 H 1 noname 0.0630 45 H3 3.7274 -2.1573 2.1147 H 1 noname 0.0629 46 H4 4.7764 -3.3273 6.0047 H 1 noname 0.0623 47 H5 10.5144 -2.3113 -1.1631 H 1 noname 0.0630 48 H6 5.9914 -2.0163 -2.2211 H 1 noname 0.0650 49 H7 3.1614 -2.4142 4.4428 H 1 noname 0.0622 50 H8 12.7273 -3.2512 -1.2461 H 1 noname 0.0623 51 H9 4.6863 0.0016 -1.0471 H 1 noname 0.0585 52 H10 3.7813 -1.1972 -1.9981 H 1 noname 0.0585 53 H11 13.1502 -5.4682 -0.3930 H 1 noname 0.0631 54 H12 2.3963 0.7077 -0.9700 H 1 noname 0.0454 55 H13 1.8383 -0.9482 -0.6670 H 1 noname 0.0454 56 H14 10.4352 -8.8112 1.6090 H 1 noname 0.0702 57 H15 6.6232 -6.2601 1.3600 H 1 noname 0.0459 58 H16 5.8752 -7.8551 1.2550 H 1 noname 0.0459 59 H17 8.8062 -9.7221 2.4169 H 1 noname 0.0459 60 H18 7.1412 -9.8501 1.8570 H 1 noname 0.0459 61 H19 0.6422 -0.4291 1.2750 H 1 noname 0.0443 62 H20 1.0232 1.2988 1.0970 H 1 noname 0.0443 63 H21 3.3702 2.0008 0.9160 H 1 noname 0.0443 64 H22 4.6552 0.7778 1.0140 H 1 noname 0.0443 65 H23 6.7821 -6.4471 3.8051 H 1 noname 0.0580 66 H24 5.1041 -6.6960 3.2730 H 1 noname 0.0580 67 H25 7.2201 -10.0851 4.2880 H 1 noname 0.0580 68 H26 8.0901 -8.5421 4.4440 H 1 noname 0.0580 69 H27 0.4322 0.7478 3.4260 H 1 noname 0.0444 70 H28 1.7172 -0.4781 3.4791 H 1 noname 0.0444 71 H29 4.4322 2.0028 3.1231 H 1 noname 0.0444 72 H30 4.0942 0.2719 3.3210 H 1 noname 0.0444 73 H31 1.3392 1.9139 5.2031 H 1 noname 0.0461 74 H32 2.8751 0.9020 6.7992 H 1 noname 0.0246 75 H33 2.4741 -0.2779 5.5412 H 1 noname 0.0246 76 H34 4.0491 0.5470 5.5192 H 1 noname 0.0246 77 H35 2.9161 3.3840 6.2502 H 1 noname 0.0246 78 H36 4.1641 3.0200 5.0432 H 1 noname 0.0246 79 H37 2.6961 3.9040 4.5662 H 1 noname 0.0246 @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 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 17 49 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 50 1 36 21 25 1 37 21 51 1 38 21 52 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 53 1 44 25 29 1 45 25 54 1 46 25 55 1 47 26 30 1 48 26 31 1 49 27 56 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 57 1 54 30 58 1 55 31 35 1 56 31 59 1 57 31 60 1 58 32 36 1 59 32 61 1 60 32 62 1 61 33 37 1 62 33 63 1 63 33 64 1 64 34 38 1 65 34 65 1 66 34 66 1 67 35 38 1 68 35 67 1 69 35 68 1 70 36 39 1 71 36 69 1 72 36 70 1 73 37 39 1 74 37 71 1 75 37 72 1 76 39 40 1 77 40 41 1 78 40 42 1 79 40 73 1 80 41 74 1 81 41 75 1 82 41 76 1 83 42 77 1 84 42 78 1 85 42 79 1 @SUBSTRUCTURE 1 noname 1