@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443960 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 41.3756 0.9112 1.0023 S 1 noname -0.0613 2 O1 42.4306 0.5002 2.1204 O.2 1 noname -0.1932 3 O2 40.9236 2.4013 0.6893 O.2 1 noname -0.1932 4 N1 40.0265 -0.0897 1.1454 N.3 1 noname 0.0110 5 C1 42.1216 0.3352 -0.5286 C.3 1 noname 0.0604 6 C2 38.7394 0.3432 0.7264 C.3 1 noname 0.0294 7 C3 40.1705 -1.4308 1.5875 C.3 1 noname 0.0294 8 C4 38.2144 -0.6097 -0.3595 C.3 1 noname 0.0173 9 C5 39.6484 -2.3798 0.4945 C.3 1 noname 0.0173 10 N2 38.3413 -1.9607 0.0935 N.3 1 noname -0.1357 11 C6 37.2582 -2.7787 0.1895 C.2 1 noname -0.0434 12 C7 36.4261 -2.9826 -0.9284 C.2 1 noname -0.0377 13 C8 36.9311 -3.3936 1.4126 C.2 1 noname -0.0764 14 C9 35.2510 -3.7566 -0.8233 C.2 1 noname -0.0008 15 C10 35.7671 -4.1716 1.5277 C.2 1 noname -0.0475 16 O3 34.3869 -3.9496 -1.8664 O.3 1 noname -0.2731 17 C11 34.9160 -4.3335 0.4196 C.2 1 noname -0.0331 18 C12 34.5799 -3.3575 -3.1534 C.3 1 noname 0.0424 19 N3 33.7279 -4.9665 0.5897 N.3 1 noname 0.0346 20 C13 32.5718 -4.2805 0.7567 C.2 1 noname 0.0833 21 N4 32.5608 -2.9274 0.7388 N.2 1 noname -0.2395 22 N5 31.3997 -4.9255 0.9598 N.2 1 noname -0.2637 23 C14 31.4556 -2.1643 0.9098 C.2 1 noname 0.0377 24 C15 30.2436 -4.2414 1.1429 C.2 1 noname 0.0071 25 N6 31.5856 -0.7952 0.8659 N.3 1 noname -0.0960 26 C16 30.2366 -2.8383 1.1279 C.2 1 noname -0.0312 27 C17 32.8686 -0.1841 0.6119 C.3 1 noname 0.0155 28 C18 30.4495 0.0508 1.0759 C.3 1 noname -0.0067 29 C19 32.8545 0.6759 -0.6660 C.3 1 noname -0.0371 30 C20 33.3415 0.6629 1.8080 C.3 1 noname -0.0371 31 C21 34.2665 1.2149 -0.9449 C.3 1 noname -0.0518 32 C22 34.7576 1.1969 1.5380 C.3 1 noname -0.0518 33 C23 34.7775 2.0360 0.2511 C.3 1 noname -0.0532 34 H1 41.4085 0.4532 -1.3436 H 1 noname 0.0440 35 H2 43.0146 0.9233 -0.7355 H 1 noname 0.0440 36 H3 42.3926 -0.7157 -0.4286 H 1 noname 0.0440 37 H4 38.7804 1.3563 0.3255 H 1 noname 0.0458 38 H5 38.0593 0.3273 1.5795 H 1 noname 0.0458 39 H6 41.2175 -1.6557 1.7925 H 1 noname 0.0458 40 H7 39.5894 -1.5727 2.5005 H 1 noname 0.0458 41 H8 37.1783 -0.3456 -0.5845 H 1 noname 0.0448 42 H9 38.8104 -0.4836 -1.2655 H 1 noname 0.0448 43 H10 39.6574 -3.4038 0.8725 H 1 noname 0.0448 44 H11 40.3144 -2.3247 -0.3674 H 1 noname 0.0448 45 H12 36.6691 -2.5446 -1.8174 H 1 noname 0.0667 46 H13 37.5271 -3.2546 2.2307 H 1 noname 0.0639 47 H14 35.5220 -4.5846 2.4288 H 1 noname 0.0640 48 H15 33.7578 -3.6555 -3.8034 H 1 noname 0.0535 49 H16 34.5858 -2.2694 -3.0703 H 1 noname 0.0535 50 H17 35.5189 -3.7014 -3.5893 H 1 noname 0.0535 51 H18 33.7098 -5.9345 0.6237 H 1 noname 0.1374 52 H19 29.3735 -4.7524 1.2939 H 1 noname 0.0841 53 H20 29.3655 -2.3282 1.2710 H 1 noname 0.0672 54 H21 33.6436 -0.9351 0.4530 H 1 noname 0.0471 55 H22 30.7195 1.1048 1.0210 H 1 noname 0.0398 56 H23 29.6944 -0.1461 0.3139 H 1 noname 0.0398 57 H24 30.0244 -0.1381 2.0620 H 1 noname 0.0398 58 H25 32.5315 0.0639 -1.5089 H 1 noname 0.0282 59 H26 32.1694 1.5159 -0.5529 H 1 noname 0.0282 60 H27 32.6675 1.5029 1.9691 H 1 noname 0.0282 61 H28 33.3585 0.0429 2.7051 H 1 noname 0.0282 62 H29 34.9435 0.3790 -1.1269 H 1 noname 0.0267 63 H30 34.2415 1.8490 -1.8309 H 1 noname 0.0267 64 H31 35.4495 0.3590 1.4361 H 1 noname 0.0267 65 H32 35.0745 1.8170 2.3771 H 1 noname 0.0267 66 H33 34.1414 2.9121 0.3831 H 1 noname 0.0266 67 H34 35.7965 2.3661 0.0521 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 34 1 8 5 35 1 9 5 36 1 10 6 8 1 11 6 37 1 12 6 38 1 13 7 9 1 14 7 39 1 15 7 40 1 16 8 10 1 17 8 41 1 18 8 42 1 19 9 10 1 20 9 43 1 21 9 44 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 45 1 27 13 15 2 28 13 46 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 47 1 33 16 18 1 34 17 19 1 35 18 48 1 36 18 49 1 37 18 50 1 38 19 20 1 39 19 51 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 52 1 48 25 27 1 49 25 28 1 50 26 53 1 51 27 29 1 52 27 30 1 53 27 54 1 54 28 55 1 55 28 56 1 56 28 57 1 57 29 31 1 58 29 58 1 59 29 59 1 60 30 32 1 61 30 60 1 62 30 61 1 63 31 33 1 64 31 62 1 65 31 63 1 66 32 33 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 @SUBSTRUCTURE 1 noname 1