@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439865 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 7.1860 -5.4761 2.6008 S.3 1 noname -0.2059 2 C1 6.8959 -4.7851 1.0360 C.2 1 noname 0.0406 3 C2 5.6180 -4.9221 3.0748 C.2 1 noname 0.0152 4 C3 7.8088 -4.8500 -0.0408 C.2 1 noname -0.0021 5 C4 5.6610 -4.1281 0.9090 C.2 1 noname 0.0286 6 C5 4.9190 -4.2151 2.0889 C.2 1 noname 0.0036 7 C6 5.0550 -5.1430 4.3428 C.2 1 noname -0.0247 8 C7 9.0317 -5.5609 0.0661 C.2 1 noname 0.0090 9 C8 7.4608 -4.1990 -1.2457 C.2 1 noname -0.0198 10 C9 5.3150 -3.5050 -0.3088 C.2 1 noname 0.0295 11 C10 3.6320 -3.7091 2.3679 C.2 1 noname -0.0413 12 C11 3.7700 -4.6430 4.6199 C.2 1 noname -0.0572 13 C12 9.0616 -6.9168 0.4742 C.2 1 noname 0.0535 14 C13 10.2506 -4.9259 -0.2607 C.2 1 noname -0.0202 15 C14 6.2289 -3.5350 -1.3776 C.2 1 noname -0.0074 16 O1 4.1320 -2.8610 -0.4777 O.3 1 noname -0.2634 17 C15 3.0620 -3.9280 3.6359 C.2 1 noname -0.0564 18 O2 7.8886 -7.5738 0.7632 O.3 1 noname -0.1934 19 C16 10.2875 -7.6177 0.5662 C.2 1 noname 0.0217 20 C17 11.4695 -5.6168 -0.1667 C.2 1 noname -0.0510 21 C18 3.0769 -3.5560 -1.1496 C.3 1 noname 0.1270 22 C19 7.8286 -8.8776 1.1962 C.2 1 noname -0.0514 23 C20 10.2485 -8.9716 0.9773 C.2 1 noname 0.0918 24 C21 11.4894 -6.9567 0.2463 C.2 1 noname -0.0101 25 C22 1.8990 -2.6820 -1.2556 C.2 1 noname 0.0556 26 N1 6.5876 -9.3816 1.5083 N.3 1 noname -0.1049 27 C23 9.0295 -9.5965 1.2953 C.2 1 noname 0.0683 28 O3 11.2974 -9.6485 1.0753 O.2 1 noname -0.2932 29 O4 0.8860 -3.0219 -0.6026 O.2 1 noname -0.2860 30 N2 1.8869 -1.5450 -2.0235 N.3 1 noname -0.0606 31 C24 6.3276 -10.7224 1.9483 C.3 1 noname 0.0286 32 C25 5.4156 -8.5605 1.4123 C.3 1 noname 0.0286 33 C26 0.7119 -0.7250 -2.0824 C.3 1 noname 0.0186 34 C27 3.0548 -1.1980 -2.7794 C.3 1 noname 0.0071 35 C28 5.3206 -11.3823 0.9934 C.3 1 noname 0.0599 36 C29 4.4056 -9.2175 0.4594 C.3 1 noname 0.0599 37 C30 0.9479 0.6509 -1.4384 C.3 1 noname 0.0112 38 C31 2.9627 0.0699 -3.6463 C.3 1 noname -0.0271 39 O5 4.1616 -10.5593 0.8774 O.3 1 noname -0.3786 40 N3 1.4588 1.6379 -2.4093 N.3 1 noname -0.3049 41 C32 2.8507 1.3529 -2.8083 C.3 1 noname -0.0008 42 C33 1.3948 2.9849 -1.8113 C.3 1 noname -0.0133 43 H1 5.5729 -5.6609 5.0528 H 1 noname 0.0637 44 H2 8.0967 -4.2200 -2.0446 H 1 noname 0.0630 45 H3 3.1060 -3.1880 1.6670 H 1 noname 0.0629 46 H4 3.3510 -4.7989 5.5369 H 1 noname 0.0623 47 H5 10.2595 -3.9499 -0.5626 H 1 noname 0.0630 48 H6 5.9928 -3.0770 -2.2585 H 1 noname 0.0650 49 H7 2.1300 -3.5670 3.8420 H 1 noname 0.0622 50 H8 12.3424 -5.1428 -0.4006 H 1 noname 0.0623 51 H9 3.3889 -3.8639 -2.1485 H 1 noname 0.0670 52 H10 2.8129 -4.4478 -0.5776 H 1 noname 0.0670 53 H11 12.3833 -7.4477 0.3094 H 1 noname 0.0631 54 H12 9.0425 -10.5664 1.6013 H 1 noname 0.0702 55 H13 7.2115 -11.3533 1.9943 H 1 noname 0.0459 56 H14 5.8875 -10.6844 2.9463 H 1 noname 0.0459 57 H15 4.9606 -8.4785 2.4003 H 1 noname 0.0459 58 H16 5.6195 -7.5526 1.0504 H 1 noname 0.0459 59 H17 -0.1250 -1.1849 -1.5524 H 1 noname 0.0449 60 H18 0.3979 -0.5989 -3.1184 H 1 noname 0.0449 61 H19 3.8967 -1.0640 -2.0994 H 1 noname 0.0436 62 H20 3.2877 -2.0219 -3.4553 H 1 noname 0.0436 63 H21 5.7785 -11.5113 0.0125 H 1 noname 0.0580 64 H22 5.0325 -12.3582 1.3844 H 1 noname 0.0580 65 H23 4.8076 -9.2154 -0.5544 H 1 noname 0.0580 66 H24 3.4706 -8.6565 0.4744 H 1 noname 0.0580 67 H25 1.6288 0.5550 -0.5904 H 1 noname 0.0443 68 H26 -0.0160 1.0009 -1.0644 H 1 noname 0.0443 69 H27 3.8816 0.1330 -4.2302 H 1 noname 0.0293 70 H28 2.1257 -0.0010 -4.3412 H 1 noname 0.0293 71 H29 3.2066 2.1749 -3.4302 H 1 noname 0.0430 72 H30 3.4946 1.2819 -1.9303 H 1 noname 0.0430 73 H31 1.7447 3.7259 -2.5302 H 1 noname 0.0394 74 H32 0.3638 3.2220 -1.5462 H 1 noname 0.0394 75 H33 2.0147 3.0339 -0.9153 H 1 noname 0.0394 @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 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 54 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 55 1 53 31 56 1 54 32 36 1 55 32 57 1 56 32 58 1 57 33 37 1 58 33 59 1 59 33 60 1 60 34 38 1 61 34 61 1 62 34 62 1 63 35 39 1 64 35 63 1 65 35 64 1 66 36 39 1 67 36 65 1 68 36 66 1 69 37 40 1 70 37 67 1 71 37 68 1 72 38 41 1 73 38 69 1 74 38 70 1 75 40 42 1 76 40 41 1 77 41 71 1 78 41 72 1 79 42 73 1 80 42 74 1 81 42 75 1 @SUBSTRUCTURE 1 noname 1