@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442142 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 15.8447 -0.2686 2.6887 S.3 1 noname -0.1708 2 C1 14.3327 0.5163 3.0377 C.2 1 noname 0.1061 3 C2 16.5266 1.3143 2.5858 C.2 1 noname 0.0544 4 N1 14.3667 1.8603 3.0698 N.2 1 noname -0.1985 5 N2 13.1677 -0.1255 3.2758 N.3 1 noname 0.0531 6 N3 17.8205 1.6153 2.3138 N.2 1 noname -0.1861 7 C3 15.5956 2.3233 2.8168 C.2 1 noname 0.0756 8 C4 12.9877 -1.4664 3.2748 C.2 1 noname 0.0378 9 C5 18.2575 2.9042 2.2569 C.2 1 noname 0.0667 10 C6 16.0035 3.6643 2.7669 C.2 1 noname 0.0239 11 N4 13.9916 -2.3393 3.0129 N.2 1 noname -0.2461 12 C7 11.7087 -1.9703 3.5568 C.2 1 noname -0.0305 13 O1 19.5554 3.2073 1.9839 O.3 1 noname -0.2437 14 C8 17.3505 3.9582 2.4839 C.2 1 noname 0.0237 15 C9 13.8105 -3.6802 3.0119 C.2 1 noname 0.0804 16 C10 11.5307 -3.3652 3.5669 C.2 1 noname 0.0128 17 C11 20.4963 2.1564 1.7570 C.3 1 noname 0.0440 18 N5 12.5835 -4.1741 3.2919 N.2 1 noname -0.2659 19 N6 14.8204 -4.5311 2.7470 N.3 1 noname -0.0675 20 C12 10.2187 -3.9691 3.8619 C.3 1 noname 0.0635 21 C13 16.1403 -4.1081 2.4270 C.3 1 noname 0.0144 22 C14 9.7727 -3.7221 5.2509 C.2 1 noname -0.0535 23 C15 16.1943 -3.4661 1.0261 C.3 1 noname -0.0348 24 C16 17.0752 -5.3300 2.4671 C.3 1 noname -0.0348 25 C17 8.6237 -2.9451 5.5069 C.2 1 noname -0.0570 26 C18 10.4846 -4.2700 6.3389 C.2 1 noname -0.0570 27 C19 17.6322 -3.0470 0.6822 C.3 1 noname -0.0255 28 C20 18.5151 -4.9180 2.1222 C.3 1 noname -0.0255 29 C21 8.1977 -2.7140 6.8259 C.2 1 noname -0.0613 30 C22 10.0606 -4.0389 7.6588 C.2 1 noname -0.0613 31 C23 18.5691 -4.2619 0.7332 C.3 1 noname 0.0542 32 C24 8.9166 -3.2610 7.9029 C.2 1 noname -0.0629 33 O2 19.8979 -3.8409 0.4603 O.3 1 noname -0.3930 34 H1 12.3947 0.4284 3.4658 H 1 noname 0.1381 35 H2 15.3345 4.4163 2.9349 H 1 noname 0.0647 36 H3 10.9287 -1.3433 3.7559 H 1 noname 0.0675 37 H4 17.6674 4.9273 2.4430 H 1 noname 0.0668 38 H5 21.4722 2.5944 1.5510 H 1 noname 0.0535 39 H6 20.5722 1.5205 2.6410 H 1 noname 0.0535 40 H7 20.1902 1.5545 0.9001 H 1 noname 0.0535 41 H8 14.6384 -5.4820 2.7960 H 1 noname 0.1315 42 H9 10.2777 -5.0490 3.7079 H 1 noname 0.0381 43 H10 9.4917 -3.5751 3.1490 H 1 noname 0.0381 44 H11 16.4843 -3.3871 3.1720 H 1 noname 0.0469 45 H12 15.8392 -4.1810 0.2822 H 1 noname 0.0283 46 H13 15.5582 -2.5821 0.9952 H 1 noname 0.0283 47 H14 16.7332 -6.0789 1.7511 H 1 noname 0.0283 48 H15 17.0612 -5.7629 3.4681 H 1 noname 0.0283 49 H16 8.0947 -2.5431 4.7320 H 1 noname 0.0625 50 H17 11.3155 -4.8379 6.1699 H 1 noname 0.0625 51 H18 17.6511 -2.6180 -0.3196 H 1 noname 0.0293 52 H19 17.9701 -2.2950 1.3962 H 1 noname 0.0293 53 H20 18.8780 -4.2130 2.8702 H 1 noname 0.0293 54 H21 19.1530 -5.8029 2.1282 H 1 noname 0.0293 55 H22 7.3666 -2.1500 7.0029 H 1 noname 0.0622 56 H23 10.5825 -4.4369 8.4398 H 1 noname 0.0622 57 H24 18.2630 -4.9869 -0.0226 H 1 noname 0.0600 58 H25 8.6075 -3.0930 8.8609 H 1 noname 0.0622 59 H26 20.5588 -4.5639 0.4593 H 1 noname 0.2104 @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 7 1 8 5 8 1 9 5 34 1 10 6 9 1 11 7 10 2 12 8 11 2 13 8 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 35 1 18 11 15 1 19 12 16 2 20 12 36 1 21 13 17 1 22 14 37 1 23 15 18 2 24 15 19 1 25 16 20 1 26 16 18 1 27 17 38 1 28 17 39 1 29 17 40 1 30 19 21 1 31 19 41 1 32 20 22 1 33 20 42 1 34 20 43 1 35 21 23 1 36 21 24 1 37 21 44 1 38 22 25 2 39 22 26 1 40 23 27 1 41 23 45 1 42 23 46 1 43 24 28 1 44 24 47 1 45 24 48 1 46 25 29 1 47 25 49 1 48 26 30 2 49 26 50 1 50 27 31 1 51 27 51 1 52 27 52 1 53 28 31 1 54 28 53 1 55 28 54 1 56 29 32 2 57 29 55 1 58 30 32 1 59 30 56 1 60 31 33 1 61 31 57 1 62 32 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1