@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439927 77 83 1 SMALL USER_CHARGES @ATOM 1 S1 7.0434 -5.4150 -1.7126 S.3 1 noname -0.2063 2 C1 6.5123 -4.4400 -0.3785 C.2 1 noname 0.0405 3 C2 5.4774 -5.2049 -2.4165 C.2 1 noname 0.0149 4 C3 7.3112 -4.1419 0.7473 C.2 1 noname -0.0023 5 C4 5.2003 -3.9509 -0.4965 C.2 1 noname 0.0283 6 C5 4.6004 -4.4039 -1.6735 C.2 1 noname 0.0034 7 C6 5.0783 -5.7809 -3.6334 C.2 1 noname -0.0247 8 C7 8.6072 -4.6939 0.9024 C.2 1 noname 0.0090 9 C8 6.7682 -3.2949 1.7394 C.2 1 noname -0.0199 10 C9 4.6543 -3.1339 0.5184 C.2 1 noname 0.0292 11 C10 3.2953 -4.1689 -2.1534 C.2 1 noname -0.0416 12 C11 3.7733 -5.5508 -4.1074 C.2 1 noname -0.0574 13 C12 8.8171 -6.0928 0.8444 C.2 1 noname 0.0535 14 C13 9.7151 -3.8518 1.1494 C.2 1 noname -0.0202 15 C14 5.4572 -2.7989 1.6255 C.2 1 noname -0.0078 16 O1 3.3872 -2.6469 0.4355 O.3 1 noname -0.2690 17 C15 2.8853 -4.7488 -3.3674 C.2 1 noname -0.0565 18 O2 7.7501 -6.9387 0.6575 O.3 1 noname -0.1934 19 C16 10.1140 -6.6377 1.0045 C.2 1 noname 0.0217 20 C17 11.0030 -4.3878 1.3105 C.2 1 noname -0.0510 21 C18 2.4262 -3.0358 1.4245 C.3 1 noname 0.0659 22 C19 7.8660 -8.3066 0.5655 C.2 1 noname -0.0514 23 C20 10.2559 -8.0436 0.9325 C.2 1 noname 0.0918 24 C21 11.2039 -5.7747 1.2355 C.2 1 noname -0.0101 25 C22 1.0882 -2.3528 1.1175 C.3 1 noname 0.0193 26 N1 6.7160 -9.0206 0.3286 N.3 1 noname -0.1049 27 C23 9.1409 -8.8726 0.7126 C.2 1 noname 0.0683 28 O3 11.3758 -8.5876 1.0585 O.2 1 noname -0.2932 29 N2 0.6902 -2.6877 -0.2533 N.3 1 noname -0.3131 30 C24 6.6410 -10.4465 0.1856 C.3 1 noname 0.0286 31 C25 5.4550 -8.3546 0.1746 C.3 1 noname 0.0286 32 C26 -0.4917 -1.9257 -0.6692 C.3 1 noname 0.0081 33 C27 6.0619 -10.7824 -1.1972 C.3 1 noname 0.0599 34 C28 4.8820 -8.6795 -1.2132 C.3 1 noname 0.0599 35 C29 -0.6207 -2.0067 -2.1981 C.3 1 noname 0.0110 36 O4 4.8259 -10.0944 -1.3821 O.3 1 noname -0.3786 37 N3 0.6571 -1.7186 -2.8890 N.3 1 noname -0.2974 38 C30 1.1280 -0.3436 -2.6140 C.3 1 noname 0.0219 39 C31 0.4730 -1.9016 -4.3449 C.3 1 noname 0.0219 40 C32 2.4379 -0.0726 -3.3669 C.3 1 noname 0.0595 41 C33 1.7820 -1.6095 -5.0958 C.3 1 noname 0.0595 42 O5 2.2419 -0.3045 -4.7598 O.3 1 noname -0.3786 43 H1 5.7252 -6.3638 -4.1644 H 1 noname 0.0637 44 H2 7.3171 -3.0499 2.5654 H 1 noname 0.0630 45 H3 2.6423 -3.5889 -1.6334 H 1 noname 0.0629 46 H4 3.4713 -5.9667 -4.9883 H 1 noname 0.0623 47 H5 9.5920 -2.8398 1.2045 H 1 noname 0.0630 48 H6 5.0841 -2.1959 2.3585 H 1 noname 0.0650 49 H7 1.9393 -4.5838 -3.7143 H 1 noname 0.0622 50 H8 11.7939 -3.7677 1.4835 H 1 noname 0.0623 51 H9 2.7522 -2.7347 2.4205 H 1 noname 0.0585 52 H10 2.2872 -4.1177 1.4016 H 1 noname 0.0585 53 H11 12.1458 -6.1517 1.3545 H 1 noname 0.0631 54 H12 1.2152 -1.2737 1.2176 H 1 noname 0.0452 55 H13 0.3302 -2.6977 1.8216 H 1 noname 0.0452 56 H14 9.2829 -9.8785 0.6606 H 1 noname 0.0702 57 H15 1.4561 -2.3707 -0.8522 H 1 noname 0.1223 58 H16 5.9709 -10.8414 0.9507 H 1 noname 0.0459 59 H17 7.5979 -10.9524 0.2846 H 1 noname 0.0459 60 H18 5.5209 -7.2705 0.2737 H 1 noname 0.0459 61 H19 4.7640 -8.7225 0.9346 H 1 noname 0.0459 62 H20 -1.3837 -2.3466 -0.2031 H 1 noname 0.0441 63 H21 -0.3998 -0.8797 -0.3731 H 1 noname 0.0441 64 H22 5.8919 -11.8573 -1.2711 H 1 noname 0.0580 65 H23 6.7699 -10.4784 -1.9711 H 1 noname 0.0580 66 H24 5.5229 -8.2445 -1.9821 H 1 noname 0.0580 67 H25 3.8800 -8.2605 -1.3031 H 1 noname 0.0580 68 H26 -0.9368 -3.0196 -2.4531 H 1 noname 0.0443 69 H27 -1.3917 -1.3086 -2.5260 H 1 noname 0.0443 70 H28 0.3750 0.3813 -2.9279 H 1 noname 0.0454 71 H29 1.3229 -0.2195 -1.5500 H 1 noname 0.0454 72 H30 -0.3009 -1.2255 -4.7118 H 1 noname 0.0454 73 H31 0.1740 -2.9295 -4.5518 H 1 noname 0.0454 74 H32 3.2178 -0.7355 -2.9899 H 1 noname 0.0579 75 H33 2.7398 0.9633 -3.2109 H 1 noname 0.0579 76 H34 2.5379 -2.3444 -4.8188 H 1 noname 0.0579 77 H35 1.6059 -1.6665 -6.1697 H 1 noname 0.0579 @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 57 1 52 30 33 1 53 30 58 1 54 30 59 1 55 31 34 1 56 31 60 1 57 31 61 1 58 32 35 1 59 32 62 1 60 32 63 1 61 33 36 1 62 33 64 1 63 33 65 1 64 34 36 1 65 34 66 1 66 34 67 1 67 35 37 1 68 35 68 1 69 35 69 1 70 37 38 1 71 37 39 1 72 38 40 1 73 38 70 1 74 38 71 1 75 39 41 1 76 39 72 1 77 39 73 1 78 40 42 1 79 40 74 1 80 40 75 1 81 41 42 1 82 41 76 1 83 41 77 1 @SUBSTRUCTURE 1 noname 1