@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439863 75 80 1 SMALL USER_CHARGES @ATOM 1 S1 5.4068 -6.4906 2.7009 S.3 1 noname -0.2063 2 C1 4.8098 -5.6825 1.2860 C.2 1 noname 0.0405 3 C2 4.9738 -5.0875 3.6160 C.2 1 noname 0.0149 4 C3 4.8437 -6.2345 -0.0149 C.2 1 noname -0.0023 5 C4 4.2707 -4.4075 1.5250 C.2 1 noname 0.0283 6 C5 4.3797 -4.0595 2.8730 C.2 1 noname 0.0034 7 C6 5.1898 -4.9515 4.9970 C.2 1 noname -0.0247 8 C7 5.4497 -7.4904 -0.2689 C.2 1 noname 0.0090 9 C8 4.2767 -5.4834 -1.0689 C.2 1 noname -0.0199 10 C9 3.7327 -3.6544 0.4600 C.2 1 noname 0.0292 11 C10 3.9897 -2.8654 3.5161 C.2 1 noname -0.0416 12 C11 4.8047 -3.7604 5.6381 C.2 1 noname -0.0574 13 C12 6.7847 -7.7514 0.1251 C.2 1 noname 0.0535 14 C13 4.7336 -8.5024 -0.9458 C.2 1 noname -0.0202 15 C14 3.7286 -4.2094 -0.8338 C.2 1 noname -0.0078 16 O1 3.2076 -2.4174 0.6661 O.3 1 noname -0.2690 17 C15 4.2076 -2.7204 4.9001 C.2 1 noname -0.0565 18 O2 7.5216 -6.7673 0.7381 O.3 1 noname -0.1934 19 C16 7.3816 -9.0093 -0.1258 C.2 1 noname 0.0217 20 C17 5.3236 -9.7504 -1.2028 C.2 1 noname -0.0510 21 C18 3.8586 -1.2893 0.0752 C.3 1 noname 0.0661 22 C19 8.8096 -6.9433 1.1852 C.2 1 noname -0.0514 23 C20 8.7146 -9.2083 0.3052 C.2 1 noname 0.0918 24 C21 6.6406 -10.0073 -0.7907 C.2 1 noname -0.0101 25 C22 3.1305 -0.0143 0.5242 C.3 1 noname 0.0220 26 N1 9.4026 -5.8802 1.8233 N.3 1 noname -0.1049 27 C23 9.4226 -8.1852 0.9622 C.2 1 noname 0.0683 28 O3 9.2975 -10.3013 0.1202 O.2 1 noname -0.2932 29 N2 3.7095 1.1927 -0.1057 N.3 1 noname -0.3027 30 C24 8.6985 -4.6422 1.9983 C.3 1 noname 0.0286 31 C25 10.7265 -5.8812 2.3763 C.3 1 noname 0.0286 32 C26 4.9754 1.5758 0.5623 C.3 1 noname 0.0108 33 C27 2.7305 2.2957 -0.0246 C.3 1 noname -0.0132 34 C28 8.6145 -4.3122 3.4954 C.3 1 noname 0.0599 35 C29 10.6515 -5.5412 3.8744 C.3 1 noname 0.0599 36 C30 5.7174 2.6828 -0.2066 C.3 1 noname 0.0104 37 O4 9.9264 -4.3261 4.0554 O.3 1 noname -0.3786 38 N3 7.1163 2.8209 0.2534 N.3 1 noname -0.3080 39 C31 7.8403 3.7359 -0.6475 C.3 1 noname -0.0136 40 C32 7.1772 3.3499 1.6294 C.3 1 noname -0.0136 41 H1 5.6237 -5.7064 5.5271 H 1 noname 0.0637 42 H2 4.2766 -5.8514 -2.0218 H 1 noname 0.0630 43 H3 3.5567 -2.1034 2.9971 H 1 noname 0.0629 44 H4 4.9587 -3.6494 6.6401 H 1 noname 0.0623 45 H5 3.7716 -8.3394 -1.2498 H 1 noname 0.0630 46 H6 3.3306 -3.6814 -1.6108 H 1 noname 0.0650 47 H7 3.9306 -1.8584 5.3692 H 1 noname 0.0622 48 H8 4.7916 -10.4743 -1.6878 H 1 noname 0.0623 49 H9 4.8975 -1.2593 0.4022 H 1 noname 0.0585 50 H10 3.8215 -1.3543 -1.0137 H 1 noname 0.0585 51 H11 7.0555 -10.9203 -0.9817 H 1 noname 0.0631 52 H12 2.0865 -0.1202 0.2242 H 1 noname 0.0454 53 H13 3.1705 0.0657 1.6112 H 1 noname 0.0454 54 H14 10.3766 -8.3672 1.2653 H 1 noname 0.0702 55 H15 9.2495 -3.8471 1.4944 H 1 noname 0.0459 56 H16 7.6845 -4.6581 1.5954 H 1 noname 0.0459 57 H17 11.3165 -5.1132 1.8743 H 1 noname 0.0459 58 H18 11.2485 -6.8282 2.2713 H 1 noname 0.0459 59 H19 4.7704 1.9108 1.5803 H 1 noname 0.0443 60 H20 5.6414 0.7148 0.6093 H 1 noname 0.0443 61 H21 3.1034 3.1708 -0.5556 H 1 noname 0.0394 62 H22 1.7924 1.9918 -0.4916 H 1 noname 0.0394 63 H23 2.5404 2.5608 1.0173 H 1 noname 0.0394 64 H24 8.1704 -3.3261 3.6304 H 1 noname 0.0580 65 H25 7.9954 -5.0561 3.9984 H 1 noname 0.0580 66 H26 11.6594 -5.4231 4.2724 H 1 noname 0.0580 67 H27 10.1484 -6.3491 4.4064 H 1 noname 0.0580 68 H28 5.7183 2.4108 -1.2636 H 1 noname 0.0443 69 H29 5.1943 3.6318 -0.0885 H 1 noname 0.0443 70 H30 8.8772 3.8290 -0.3244 H 1 noname 0.0394 71 H31 7.8283 3.3390 -1.6634 H 1 noname 0.0394 72 H32 7.3742 4.7229 -0.6444 H 1 noname 0.0394 73 H33 8.2182 3.5059 1.9185 H 1 noname 0.0394 74 H34 6.6422 4.2979 1.6994 H 1 noname 0.0394 75 H35 6.7352 2.6359 2.3244 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 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 1 45 25 52 1 46 25 53 1 47 26 30 1 48 26 31 1 49 27 54 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 55 1 54 30 56 1 55 31 35 1 56 31 57 1 57 31 58 1 58 32 36 1 59 32 59 1 60 32 60 1 61 33 61 1 62 33 62 1 63 33 63 1 64 34 37 1 65 34 64 1 66 34 65 1 67 35 37 1 68 35 66 1 69 35 67 1 70 36 38 1 71 36 68 1 72 36 69 1 73 38 39 1 74 38 40 1 75 39 70 1 76 39 71 1 77 39 72 1 78 40 73 1 79 40 74 1 80 40 75 1 @SUBSTRUCTURE 1 noname 1