@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440355 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 40.4257 -17.8567 -0.4371 O.2 1 noname -0.2533 2 C1 39.4817 -17.0617 -0.6441 C.2 1 noname 0.1246 3 N1 39.5477 -15.7467 -0.3120 N.3 1 noname -0.1228 4 N2 38.3237 -17.4646 -1.2240 N.3 1 noname -0.1121 5 C2 40.5526 -15.0517 0.2949 C.2 1 noname -0.0025 6 C3 37.9907 -18.7115 -1.6629 C.2 1 noname -0.0192 7 C4 41.7775 -15.5886 0.7499 C.2 1 noname -0.0216 8 C5 40.3226 -13.6747 0.4759 C.2 1 noname -0.0216 9 N3 36.8027 -19.0575 -2.2198 N.3 1 noname 0.0058 10 C6 38.7506 -19.8744 -1.6079 C.2 1 noname 0.0291 11 C7 42.7365 -14.7686 1.3699 C.2 1 noname -0.0110 12 C8 41.2825 -12.8527 1.0909 C.2 1 noname -0.0110 13 N4 36.7947 -20.3334 -2.4778 N.2 1 noname -0.3044 14 C9 35.7217 -18.2585 -2.4908 C.2 1 noname -0.0222 15 C10 37.9656 -20.8884 -2.1278 C.2 1 noname 0.0308 16 C11 42.5064 -13.3866 1.5500 C.2 1 noname -0.0178 17 C12 34.4187 -18.7964 -2.3968 C.2 1 noname -0.0466 18 C13 35.8577 -16.9115 -2.8937 C.2 1 noname -0.0466 19 C14 38.3376 -22.3153 -2.2697 C.3 1 noname 0.0585 20 C15 43.4733 -12.5616 2.1750 C.2 1 noname 0.0878 21 C16 33.2877 -18.0094 -2.6707 C.2 1 noname -0.0625 22 C17 34.7287 -16.1205 -3.1687 C.2 1 noname -0.0625 23 C18 37.1856 -23.1182 -2.9117 C.3 1 noname -0.0545 24 C19 39.5835 -22.4582 -3.1677 C.3 1 noname -0.0545 25 C20 38.6405 -22.9292 -0.8867 C.3 1 noname -0.0545 26 N5 44.6453 -13.0735 2.6320 N.2 1 noname -0.2120 27 N6 43.2633 -11.2306 2.3410 N.2 1 noname -0.2120 28 C21 33.4347 -16.6634 -3.0567 C.2 1 noname -0.0776 29 C22 45.5932 -12.3155 3.2370 C.2 1 noname 0.0848 30 C23 44.1662 -10.4126 2.9351 C.2 1 noname 0.0848 31 C24 32.2407 -15.8524 -3.3406 C.3 1 noname -0.0059 32 O2 46.7571 -12.8545 3.6871 O.3 1 noname -0.2398 33 C25 45.3721 -10.9436 3.4061 C.2 1 noname 0.0496 34 O3 43.9332 -9.0806 3.0861 O.3 1 noname -0.2398 35 C26 46.9900 -14.2574 3.5441 C.3 1 noname 0.0440 36 C27 42.7282 -8.5096 2.5741 C.3 1 noname 0.0440 37 H1 38.7637 -15.2247 -0.5410 H 1 noname 0.1385 38 H2 37.6467 -16.7816 -1.3309 H 1 noname 0.1398 39 H3 41.9885 -16.5785 0.6440 H 1 noname 0.0639 40 H4 39.4466 -13.2577 0.1560 H 1 noname 0.0639 41 H5 39.6955 -19.9784 -1.2428 H 1 noname 0.0674 42 H6 43.6084 -15.1935 1.6890 H 1 noname 0.0630 43 H7 41.0775 -11.8587 1.2010 H 1 noname 0.0630 44 H8 34.2897 -19.7693 -2.1178 H 1 noname 0.0643 45 H9 36.7836 -16.4995 -3.0087 H 1 noname 0.0643 46 H10 32.3567 -18.4184 -2.5887 H 1 noname 0.0626 47 H11 34.8526 -15.1505 -3.4577 H 1 noname 0.0626 48 H12 36.9576 -22.7212 -3.9016 H 1 noname 0.0240 49 H13 36.2916 -23.0572 -2.2887 H 1 noname 0.0240 50 H14 37.4745 -24.1651 -3.0106 H 1 noname 0.0240 51 H15 40.4354 -21.9432 -2.7216 H 1 noname 0.0240 52 H16 39.3864 -22.0332 -4.1536 H 1 noname 0.0240 53 H17 39.8344 -23.5131 -3.2836 H 1 noname 0.0240 54 H18 37.7675 -22.8412 -0.2377 H 1 noname 0.0240 55 H19 39.4844 -22.4182 -0.4207 H 1 noname 0.0240 56 H20 38.8895 -23.9841 -0.9987 H 1 noname 0.0240 57 H21 32.5147 -14.8354 -3.6275 H 1 noname 0.0279 58 H22 31.6767 -16.3064 -4.1555 H 1 noname 0.0279 59 H23 31.6097 -15.8064 -2.4516 H 1 noname 0.0279 60 H24 46.0691 -10.3495 3.8571 H 1 noname 0.0712 61 H25 47.9689 -14.4973 3.9561 H 1 noname 0.0535 62 H26 46.2290 -14.8213 4.0851 H 1 noname 0.0535 63 H27 46.9700 -14.5373 2.4902 H 1 noname 0.0535 64 H28 42.7222 -7.4415 2.7922 H 1 noname 0.0535 65 H29 42.6732 -8.6505 1.4932 H 1 noname 0.0535 66 H30 41.8592 -8.9725 3.0462 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 1 7 4 38 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 39 1 14 8 12 2 15 8 40 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 41 1 20 11 16 2 21 11 42 1 22 12 16 1 23 12 43 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 44 1 31 18 22 2 32 18 45 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 46 1 40 22 28 1 41 22 47 1 42 23 48 1 43 23 49 1 44 23 50 1 45 24 51 1 46 24 52 1 47 24 53 1 48 25 54 1 49 25 55 1 50 25 56 1 51 26 29 1 52 27 30 2 53 28 31 1 54 29 32 1 55 29 33 2 56 30 34 1 57 30 33 1 58 31 57 1 59 31 58 1 60 31 59 1 61 32 35 1 62 33 60 1 63 34 36 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1