@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439942 75 80 1 SMALL USER_CHARGES @ATOM 1 S1 15.4773 -7.3584 0.6267 S.3 1 noname -0.1998 2 C1 13.7512 -7.1963 0.5567 C.2 1 noname 0.0381 3 C2 15.5963 -5.7133 0.1087 C.2 1 noname 0.0198 4 C3 12.8521 -8.2444 0.8568 C.2 1 noname 0.0011 5 C4 13.2951 -5.9162 0.1928 C.2 1 noname 0.0191 6 C5 14.3701 -5.0622 -0.0782 C.2 1 noname 0.0013 7 C6 16.8143 -5.0511 -0.1201 C.2 1 noname -0.0230 8 C7 13.3090 -9.5434 1.2019 C.2 1 noname 0.0090 9 C8 11.4690 -7.9633 0.8068 C.2 1 noname -0.0248 10 C9 11.9060 -5.6501 0.1338 C.2 1 noname 0.0055 11 C10 14.3581 -3.7150 -0.5021 C.2 1 noname -0.0373 12 C11 16.7972 -3.7120 -0.5481 C.2 1 noname -0.0523 13 C12 14.2160 -10.2534 0.3769 C.2 1 noname 0.0537 14 C13 12.8450 -10.1624 2.3849 C.2 1 noname -0.0200 15 C14 11.0039 -6.6862 0.4529 C.2 1 noname -0.0214 16 N1 11.4379 -4.4130 -0.1650 N.3 1 noname -0.1316 17 C15 15.5721 -3.0459 -0.7371 C.2 1 noname -0.0549 18 O1 14.6440 -9.7023 -0.8080 O.3 1 noname -0.1934 19 C16 14.6730 -11.5404 0.7469 C.2 1 noname 0.0217 20 C17 13.2879 -11.4434 2.7500 C.2 1 noname -0.0510 21 C18 10.5528 -4.1220 -1.1490 C.2 1 noname 0.1367 22 C19 15.5460 -10.3103 -1.6510 C.2 1 noname -0.0514 23 C20 15.5920 -12.1914 -0.1100 C.2 1 noname 0.0918 24 C21 14.2039 -12.1294 1.9380 C.2 1 noname -0.0099 25 O2 10.0597 -5.0009 -1.8920 O.2 1 noname -0.2709 26 C22 10.1967 -2.7148 -1.3700 C.3 1 noname 0.0726 27 N2 15.9089 -9.6253 -2.7860 N.3 1 noname -0.1049 28 C23 16.0289 -11.5793 -1.2980 C.2 1 noname 0.0683 29 O3 16.0460 -13.3244 0.1680 O.2 1 noname -0.2932 30 N3 11.3947 -1.8697 -1.5820 N.3 1 noname -0.2967 31 C24 16.8449 -10.0912 -3.7690 C.3 1 noname 0.0286 32 C25 15.3559 -8.3331 -3.0739 C.3 1 noname 0.0286 33 C26 11.0157 -0.4436 -1.4800 C.3 1 noname 0.0112 34 C27 12.0227 -2.1497 -2.8930 C.3 1 noname -0.0127 35 C28 17.9839 -9.0691 -3.9100 C.3 1 noname 0.0599 36 C29 16.4949 -7.3100 -3.2039 C.3 1 noname 0.0599 37 C30 12.2527 0.4684 -1.4129 C.3 1 noname 0.0104 38 O4 17.4389 -7.7760 -4.1669 O.3 1 noname -0.3786 39 N4 11.8946 1.8286 -0.9598 N.3 1 noname -0.3080 40 C31 13.1247 2.5876 -0.6698 C.3 1 noname -0.0136 41 C32 11.1135 2.5457 -1.9858 C.3 1 noname -0.0136 42 H1 17.6993 -5.5371 0.0198 H 1 noname 0.0637 43 H2 10.7859 -8.6933 1.0209 H 1 noname 0.0630 44 H3 13.4850 -3.2140 -0.6461 H 1 noname 0.0629 45 H4 17.6752 -3.2210 -0.7210 H 1 noname 0.0623 46 H5 12.1848 -9.6773 2.9960 H 1 noname 0.0630 47 H6 9.9978 -6.5101 0.4309 H 1 noname 0.0639 48 H7 11.8148 -3.6649 0.3229 H 1 noname 0.1371 49 H8 15.5640 -2.0738 -1.0490 H 1 noname 0.0622 50 H9 12.9468 -11.8743 3.6091 H 1 noname 0.0623 51 H10 14.5219 -13.0584 2.2171 H 1 noname 0.0631 52 H11 9.6676 -2.3758 -0.4779 H 1 noname 0.0527 53 H12 9.5207 -2.6318 -2.2240 H 1 noname 0.0527 54 H13 16.6950 -12.0763 -1.8860 H 1 noname 0.0702 55 H14 16.3318 -10.1782 -4.7280 H 1 noname 0.0459 56 H15 17.2879 -11.0572 -3.5370 H 1 noname 0.0459 57 H16 14.6628 -7.9781 -2.3109 H 1 noname 0.0459 58 H17 14.8198 -8.3821 -4.0219 H 1 noname 0.0459 59 H18 10.3916 -0.1625 -2.3300 H 1 noname 0.0443 60 H19 10.4456 -0.2895 -0.5618 H 1 noname 0.0443 61 H20 12.9487 -1.5846 -2.9909 H 1 noname 0.0394 62 H21 12.2687 -3.2087 -2.9780 H 1 noname 0.0394 63 H22 11.3476 -1.8756 -3.7060 H 1 noname 0.0394 64 H23 18.6339 -9.3581 -4.7360 H 1 noname 0.0580 65 H24 18.5669 -9.0431 -2.9879 H 1 noname 0.0580 66 H25 16.0908 -6.3499 -3.5239 H 1 noname 0.0580 67 H26 16.9878 -7.1880 -2.2388 H 1 noname 0.0580 68 H27 12.9527 0.0285 -0.7008 H 1 noname 0.0443 69 H28 12.7317 0.5175 -2.3919 H 1 noname 0.0443 70 H29 12.8666 3.5867 -0.3177 H 1 noname 0.0394 71 H30 13.6936 2.0817 0.1122 H 1 noname 0.0394 72 H31 13.7426 2.6707 -1.5648 H 1 noname 0.0394 73 H32 10.9075 3.5608 -1.6457 H 1 noname 0.0394 74 H33 11.6675 2.5897 -2.9248 H 1 noname 0.0394 75 H34 10.1624 2.0417 -2.1528 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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 55 1 54 31 56 1 55 32 36 1 56 32 57 1 57 32 58 1 58 33 37 1 59 33 59 1 60 33 60 1 61 34 61 1 62 34 62 1 63 34 63 1 64 35 38 1 65 35 64 1 66 35 65 1 67 36 38 1 68 36 66 1 69 36 67 1 70 37 39 1 71 37 68 1 72 37 69 1 73 39 40 1 74 39 41 1 75 40 70 1 76 40 71 1 77 40 72 1 78 41 73 1 79 41 74 1 80 41 75 1 @SUBSTRUCTURE 1 noname 1