@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439922 64 69 1 SMALL USER_CHARGES @ATOM 1 S1 7.9065 -7.3661 -1.7932 S.3 1 noname -0.2063 2 C1 7.8225 -5.9180 -0.8392 C.2 1 noname 0.0405 3 C2 6.2675 -7.0810 -2.2691 C.2 1 noname 0.0149 4 C3 8.8834 -5.4320 -0.0401 C.2 1 noname -0.0023 5 C4 6.5985 -5.2360 -0.9231 C.2 1 noname 0.0283 6 C5 5.6955 -5.9150 -1.7440 C.2 1 noname 0.0034 7 C6 5.5355 -7.9279 -3.1170 C.2 1 noname -0.0247 8 C7 10.1013 -6.1469 0.0908 C.2 1 noname 0.0090 9 C8 8.6894 -4.2120 0.6458 C.2 1 noname -0.0199 10 C9 6.4095 -4.0310 -0.2141 C.2 1 noname 0.0292 11 C10 4.3655 -5.5790 -2.0700 C.2 1 noname -0.0416 12 C11 4.2085 -7.5939 -3.4409 C.2 1 noname -0.0574 13 C12 10.1172 -7.5078 0.4838 C.2 1 noname 0.0535 14 C13 11.3332 -5.4979 -0.1470 C.2 1 noname -0.0202 15 C14 7.4684 -3.5210 0.5609 C.2 1 noname -0.0078 16 O1 5.2365 -3.3480 -0.2691 O.3 1 noname -0.2690 17 C15 3.6255 -6.4229 -2.9199 C.2 1 noname -0.0565 18 O2 8.9382 -8.1547 0.7669 O.3 1 noname -0.1934 19 C16 11.3391 -8.2097 0.6129 C.2 1 noname 0.0217 20 C17 12.5480 -6.1888 -0.0170 C.2 1 noname -0.0510 21 C18 4.3774 -3.3970 0.8728 C.3 1 noname 0.0661 22 C19 8.8582 -9.4816 1.1189 C.2 1 noname -0.0514 23 C20 11.2860 -9.5696 0.9999 C.2 1 noname 0.0918 24 C21 12.5530 -7.5407 0.3579 C.2 1 noname -0.0101 25 C22 3.0884 -2.6279 0.5539 C.3 1 noname 0.0217 26 N1 7.6032 -10.0065 1.3159 N.3 1 noname -0.1049 27 C23 10.0541 -10.2035 1.2460 C.2 1 noname 0.0683 28 O3 12.3310 -10.2475 1.1250 O.2 1 noname -0.2932 29 N2 2.2014 -2.5259 1.7319 N.3 1 noname -0.3070 30 C24 6.4322 -9.1935 1.1460 C.3 1 noname 0.0286 31 C25 7.3231 -11.3604 1.6960 C.3 1 noname 0.0286 32 C26 1.1084 -1.5789 1.4400 C.3 1 noname -0.0135 33 C27 1.6214 -3.8368 2.0830 C.3 1 noname -0.0135 34 C28 5.6181 -9.1935 2.4490 C.3 1 noname 0.0599 35 C29 6.5101 -11.3634 3.0000 C.3 1 noname 0.0599 36 O4 5.3571 -10.5383 2.8460 O.3 1 noname -0.3786 37 H1 5.9625 -8.7738 -3.4929 H 1 noname 0.0637 38 H2 9.4333 -3.8260 1.2298 H 1 noname 0.0630 39 H3 3.9285 -4.7350 -1.7009 H 1 noname 0.0629 40 H4 3.6665 -8.2018 -4.0558 H 1 noname 0.0623 41 H5 11.3531 -4.5149 -0.4260 H 1 noname 0.0630 42 H6 7.3473 -2.6450 1.0709 H 1 noname 0.0650 43 H7 2.6625 -6.1848 -3.1588 H 1 noname 0.0622 44 H8 13.4289 -5.7068 -0.1969 H 1 noname 0.0623 45 H9 4.1364 -4.4359 1.1019 H 1 noname 0.0585 46 H10 4.8644 -2.9369 1.7348 H 1 noname 0.0585 47 H11 13.4439 -8.0316 0.4480 H 1 noname 0.0631 48 H12 3.3744 -1.6249 0.2330 H 1 noname 0.0454 49 H13 2.5694 -3.1209 -0.2699 H 1 noname 0.0454 50 H14 10.0550 -11.1854 1.5100 H 1 noname 0.0702 51 H15 6.6561 -8.1585 0.8850 H 1 noname 0.0459 52 H16 5.8192 -9.6185 0.3500 H 1 noname 0.0459 53 H17 6.7241 -11.8273 0.9120 H 1 noname 0.0459 54 H18 8.2090 -11.9713 1.8490 H 1 noname 0.0459 55 H19 0.4574 -1.4879 2.3100 H 1 noname 0.0394 56 H20 1.5234 -0.5959 1.2140 H 1 noname 0.0394 57 H21 0.5214 -1.9238 0.5871 H 1 noname 0.0394 58 H22 0.9104 -3.7178 2.9020 H 1 noname 0.0394 59 H23 1.1054 -4.2688 1.2241 H 1 noname 0.0394 60 H24 2.4054 -4.5178 2.4120 H 1 noname 0.0394 61 H25 6.1831 -8.6834 3.2310 H 1 noname 0.0580 62 H26 4.6751 -8.6714 2.2910 H 1 noname 0.0580 63 H27 7.1270 -10.9813 3.8150 H 1 noname 0.0580 64 H28 6.1990 -12.3813 3.2350 H 1 noname 0.0580 @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 37 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 38 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 39 1 22 12 17 1 23 12 40 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 41 1 28 15 42 1 29 16 21 1 30 17 43 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 44 1 36 21 25 1 37 21 45 1 38 21 46 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 47 1 44 25 29 1 45 25 48 1 46 25 49 1 47 26 30 1 48 26 31 1 49 27 50 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 51 1 54 30 52 1 55 31 35 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 64 34 36 1 65 34 61 1 66 34 62 1 67 35 36 1 68 35 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1