@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439895 70 76 1 SMALL USER_CHARGES @ATOM 1 S1 7.1843 -7.5444 -1.5237 S.3 1 noname -0.2059 2 C1 6.8902 -6.0304 -0.7267 C.2 1 noname 0.0406 3 C2 5.4753 -7.8154 -1.5276 C.2 1 noname 0.0152 4 C3 7.9072 -5.1484 -0.2946 C.2 1 noname -0.0021 5 C4 5.5312 -5.7284 -0.5376 C.2 1 noname 0.0286 6 C5 4.7142 -6.7703 -0.9876 C.2 1 noname 0.0036 7 C6 4.8632 -8.9813 -2.0146 C.2 1 noname -0.0247 8 C7 9.2841 -5.4743 -0.4206 C.2 1 noname 0.0090 9 C8 7.5131 -3.9234 0.2903 C.2 1 noname -0.0198 10 C9 5.1502 -4.5104 0.0643 C.2 1 noname 0.0295 11 C10 3.3082 -6.8833 -0.9386 C.2 1 noname -0.0413 12 C11 3.4622 -9.0943 -1.9625 C.2 1 noname -0.0572 13 C12 9.7990 -6.7092 0.0454 C.2 1 noname 0.0535 14 C13 10.1810 -4.5453 -0.9955 C.2 1 noname -0.0202 15 C14 6.1541 -3.6073 0.4644 C.2 1 noname -0.0074 16 O1 3.8322 -4.2074 0.2184 O.3 1 noname -0.2634 17 C15 2.6871 -8.0462 -1.4295 C.2 1 noname -0.0564 18 O2 8.9640 -7.6171 0.6524 O.3 1 noname -0.1934 19 C16 11.1749 -7.0162 -0.0824 C.2 1 noname 0.0217 20 C17 11.5459 -4.8452 -1.1255 C.2 1 noname -0.0510 21 C18 3.3242 -3.6903 1.4544 C.3 1 noname 0.1270 22 C19 9.3699 -8.8540 1.0945 C.2 1 noname -0.0514 23 C20 11.6249 -8.2681 0.3995 C.2 1 noname 0.0918 24 C21 12.0428 -6.0771 -0.6734 C.2 1 noname -0.0101 25 C22 1.8552 -3.6073 1.4175 C.2 1 noname 0.0553 26 N1 8.4049 -9.6870 1.6065 N.3 1 noname -0.1049 27 C23 10.7288 -9.1840 0.9776 C.2 1 noname 0.0683 28 O3 12.8288 -8.6010 0.3106 O.2 1 noname -0.2932 29 O4 1.2731 -3.9362 0.3586 O.2 1 noname -0.2861 30 N2 1.1161 -3.2052 2.4965 N.3 1 noname -0.0615 31 C24 7.0239 -9.2969 1.6086 C.3 1 noname 0.0286 32 C25 8.6468 -10.9909 2.1526 C.3 1 noname 0.0286 33 C26 -0.3148 -3.1632 2.4456 C.3 1 noname 0.0058 34 C27 1.7020 -2.8201 3.7455 C.3 1 noname 0.0058 35 C28 6.4658 -9.3648 3.0376 C.3 1 noname 0.0599 36 C29 8.0888 -11.0568 3.5836 C.3 1 noname 0.0599 37 C30 -0.8948 -4.1031 3.5146 C.3 1 noname -0.0399 38 C31 1.1940 -3.7481 4.8615 C.3 1 noname -0.0399 39 O5 6.7197 -10.6568 3.5847 O.3 1 noname -0.3786 40 C32 -0.3419 -3.7371 4.8996 C.3 1 noname -0.0508 41 H1 5.4292 -9.7392 -2.3985 H 1 noname 0.0637 42 H2 8.2161 -3.2533 0.6064 H 1 noname 0.0630 43 H3 2.7312 -6.1403 -0.5455 H 1 noname 0.0629 44 H4 3.0062 -9.9372 -2.3125 H 1 noname 0.0623 45 H5 9.8429 -3.6412 -1.3314 H 1 noname 0.0630 46 H6 5.8991 -2.7133 0.8844 H 1 noname 0.0650 47 H7 1.6711 -8.1332 -1.3935 H 1 noname 0.0622 48 H8 12.1788 -4.1662 -1.5484 H 1 noname 0.0623 49 H9 3.7281 -2.6942 1.6385 H 1 noname 0.0670 50 H10 3.6151 -4.3592 2.2665 H 1 noname 0.0670 51 H11 13.0388 -6.2831 -0.7733 H 1 noname 0.0631 52 H12 11.0837 -10.0839 1.2916 H 1 noname 0.0702 53 H13 6.4638 -9.9918 0.9806 H 1 noname 0.0459 54 H14 6.8588 -8.2888 1.2307 H 1 noname 0.0459 55 H15 9.6977 -11.2628 2.1937 H 1 noname 0.0459 56 H16 8.1278 -11.7288 1.5397 H 1 noname 0.0459 57 H17 -0.7109 -3.4661 1.4737 H 1 noname 0.0435 58 H18 -0.6479 -2.1431 2.6446 H 1 noname 0.0435 59 H19 2.7910 -2.8591 3.7386 H 1 noname 0.0435 60 H20 1.4040 -1.7951 3.9746 H 1 noname 0.0435 61 H21 5.3908 -9.1848 3.0177 H 1 noname 0.0580 62 H22 6.9457 -8.6038 3.6537 H 1 noname 0.0580 63 H23 8.6627 -10.3928 4.2297 H 1 noname 0.0580 64 H24 8.1677 -12.0767 3.9587 H 1 noname 0.0580 65 H25 -1.9818 -4.0190 3.5216 H 1 noname 0.0280 66 H26 -0.6179 -5.1310 3.2757 H 1 noname 0.0280 67 H27 1.5429 -4.7640 4.6726 H 1 noname 0.0280 68 H28 1.5840 -3.4111 5.8225 H 1 noname 0.0280 69 H29 -0.6909 -2.7421 5.1797 H 1 noname 0.0267 70 H30 -0.6939 -4.4600 5.6367 H 1 noname 0.0267 @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 41 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 42 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 43 1 22 12 17 1 23 12 44 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 45 1 28 15 46 1 29 16 21 1 30 17 47 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 48 1 36 21 25 1 37 21 49 1 38 21 50 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 51 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 52 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 53 1 53 31 54 1 54 32 36 1 55 32 55 1 56 32 56 1 57 33 37 1 58 33 57 1 59 33 58 1 60 34 38 1 61 34 59 1 62 34 60 1 63 35 39 1 64 35 61 1 65 35 62 1 66 36 39 1 67 36 63 1 68 36 64 1 69 37 40 1 70 37 65 1 71 37 66 1 72 38 40 1 73 38 67 1 74 38 68 1 75 40 69 1 76 40 70 1 @SUBSTRUCTURE 1 noname 1