@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439910 67 72 1 SMALL USER_CHARGES @ATOM 1 S1 8.7152 -4.9737 0.8869 S.3 1 noname -0.2059 2 C1 6.9931 -4.7596 0.8799 C.2 1 noname 0.0406 3 C2 8.8691 -3.2746 0.5989 C.2 1 noname 0.0152 4 C3 6.0691 -5.8076 1.0860 C.2 1 noname -0.0021 5 C4 6.5671 -3.4436 0.6340 C.2 1 noname 0.0286 6 C5 7.6560 -2.5826 0.4820 C.2 1 noname 0.0036 7 C6 10.0981 -2.6066 0.4860 C.2 1 noname -0.0247 8 C7 6.4950 -7.1266 1.3820 C.2 1 noname 0.0090 9 C8 4.6920 -5.5005 1.0061 C.2 1 noname -0.0198 10 C9 5.1870 -3.1425 0.5760 C.2 1 noname 0.0295 11 C10 7.6650 -1.1915 0.2480 C.2 1 noname -0.0413 12 C11 10.1080 -1.2205 0.2530 C.2 1 noname -0.0572 13 C12 7.3580 -7.3926 2.4731 C.2 1 noname 0.0535 14 C13 6.0389 -8.2116 0.6011 C.2 1 noname -0.0202 15 C14 4.2590 -4.1875 0.7531 C.2 1 noname -0.0074 16 O1 4.7609 -1.8764 0.3100 O.3 1 noname -0.2634 17 C15 8.8949 -0.5144 0.1361 C.2 1 noname -0.0564 18 O2 7.7889 -6.3605 3.2742 O.3 1 noname -0.1934 19 C16 7.7680 -8.7136 2.7681 C.2 1 noname 0.0217 20 C17 6.4419 -9.5255 0.8891 C.2 1 noname -0.0510 21 C18 3.7669 -1.2494 1.1291 C.3 1 noname 0.1270 22 C19 8.6569 -6.5235 4.3282 C.2 1 noname -0.0514 23 C20 8.6329 -8.9125 3.8702 C.2 1 noname 0.0918 24 C21 7.3049 -9.7775 1.9672 C.2 1 noname -0.0101 25 C22 3.4248 0.0656 0.5701 C.2 1 noname 0.0568 26 N1 9.0518 -5.3914 4.9993 N.3 1 noname -0.1049 27 C23 9.0819 -7.8235 4.6403 C.2 1 noname 0.0683 28 O3 9.0259 -10.0575 4.1852 O.2 1 noname -0.2932 29 O4 3.7118 1.0757 1.2512 O.2 1 noname -0.2858 30 N2 2.8077 0.2036 -0.6438 N.3 1 noname -0.0575 31 C24 8.5668 -4.0994 4.6094 C.3 1 noname 0.0286 32 C25 9.9748 -5.3584 6.0964 C.3 1 noname 0.0286 33 C26 2.4617 1.4947 -1.1657 C.3 1 noname 0.0791 34 C27 2.4687 -0.9482 -1.4187 C.3 1 noname -0.0051 35 C28 9.7597 -3.2143 4.2194 C.3 1 noname 0.0599 36 C29 11.1698 -4.4673 5.7194 C.3 1 noname 0.0599 37 C30 3.2826 1.8378 -2.3347 C.2 1 noname 0.0398 38 O5 10.6997 -3.1902 5.2925 O.3 1 noname -0.3786 39 O6 2.7526 2.0258 -3.4507 O.2 1 noname -0.2934 40 N3 4.6116 1.9568 -2.2166 N.3 1 noname -0.0861 41 H1 10.9750 -3.1225 0.5720 H 1 noname 0.0637 42 H2 3.9929 -6.2325 1.1441 H 1 noname 0.0630 43 H3 6.7959 -0.6654 0.1631 H 1 noname 0.0629 44 H4 10.9960 -0.7245 0.1701 H 1 noname 0.0623 45 H5 5.4139 -8.0505 -0.1908 H 1 noname 0.0630 46 H6 3.2589 -3.9975 0.6932 H 1 noname 0.0650 47 H7 8.9069 0.4916 -0.0328 H 1 noname 0.0622 48 H8 6.1078 -10.2985 0.3132 H 1 noname 0.0623 49 H9 4.1638 -1.1253 2.1382 H 1 noname 0.0670 50 H10 2.8588 -1.8493 1.1822 H 1 noname 0.0670 51 H11 7.5899 -10.7375 2.1672 H 1 noname 0.0631 52 H12 9.7128 -8.0034 5.4184 H 1 noname 0.0702 53 H13 8.0517 -3.6443 5.4564 H 1 noname 0.0459 54 H14 7.8727 -4.1303 3.7684 H 1 noname 0.0459 55 H15 10.3578 -6.3344 6.3844 H 1 noname 0.0459 56 H16 9.4737 -4.9243 6.9634 H 1 noname 0.0459 57 H17 1.4096 1.4858 -1.4537 H 1 noname 0.0531 58 H18 2.5916 2.2848 -0.4237 H 1 noname 0.0531 59 H19 1.9456 -0.6622 -2.3327 H 1 noname 0.0399 60 H20 3.3726 -1.4912 -1.6977 H 1 noname 0.0399 61 H21 1.8146 -1.6082 -0.8457 H 1 noname 0.0399 62 H22 9.4147 -2.2012 4.0134 H 1 noname 0.0580 63 H23 10.2367 -3.6203 3.3265 H 1 noname 0.0580 64 H24 11.7317 -4.9383 4.9104 H 1 noname 0.0580 65 H25 11.8227 -4.3443 6.5835 H 1 noname 0.0580 66 H26 5.1445 2.1849 -2.9926 H 1 noname 0.1271 67 H27 5.0345 1.8109 -1.3566 H 1 noname 0.1271 @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 59 1 61 34 60 1 62 34 61 1 63 35 38 1 64 35 62 1 65 35 63 1 66 36 38 1 67 36 64 1 68 36 65 1 69 37 39 2 70 37 40 1 71 40 66 1 72 40 67 1 @SUBSTRUCTURE 1 noname 1