@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443186 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 16.7297 -26.7514 0.5338 S.3 1 noname -0.1496 2 C1 16.3137 -25.1854 1.1638 C.2 1 noname 0.1124 3 C2 18.3666 -26.3523 0.9148 C.2 1 noname 0.0478 4 N1 17.3406 -24.4443 1.6138 N.2 1 noname -0.1904 5 N2 15.0607 -24.6913 1.2228 N.3 1 noname -0.0921 6 C3 18.5055 -25.0883 1.4808 C.2 1 noname 0.0387 7 C4 19.4875 -27.1682 0.6988 C.2 1 noname 0.0064 8 C5 13.9467 -25.3333 0.8089 C.2 1 noname 0.1408 9 C6 19.7694 -24.6063 1.8448 C.2 1 noname -0.0030 10 C7 20.7814 -26.7182 1.0579 C.2 1 noname -0.0227 11 O1 13.9596 -26.4822 0.3120 O.2 1 noname -0.2727 12 C8 12.6617 -24.6503 0.9459 C.3 1 noname 0.0406 13 C9 20.8964 -25.4222 1.6319 C.2 1 noname -0.0241 14 C10 21.9433 -27.5191 0.8539 C.2 1 noname 0.0028 15 C11 12.2436 -24.0032 2.2749 C.3 1 noname -0.0043 16 C12 11.5366 -25.2692 1.7789 C.3 1 noname -0.0339 17 C13 22.0763 -28.9010 0.6800 C.2 1 noname -0.0707 18 C14 23.2612 -27.0661 0.8060 C.2 1 noname 0.0238 19 C15 11.5516 -22.7102 2.3140 C.2 1 noname -0.0644 20 N3 23.3842 -29.1709 0.5541 N.3 1 noname -0.0332 21 C16 21.0453 -29.9439 0.6641 C.3 1 noname 0.0174 22 N4 24.0992 -28.0970 0.6220 N.2 1 noname -0.3115 23 C17 12.0836 -21.6012 1.6301 C.2 1 noname -0.0465 24 C18 10.3586 -22.5662 3.0460 C.2 1 noname -0.0465 25 C19 11.4225 -20.3623 1.6701 C.2 1 noname -0.0294 26 C20 9.6996 -21.3252 3.0851 C.2 1 noname -0.0294 27 C21 10.2225 -20.2152 2.3982 C.2 1 noname -0.0002 28 O2 9.5225 -19.0442 2.4822 O.3 1 noname -0.2774 29 C22 9.9424 -17.8502 1.8173 C.3 1 noname 0.0423 30 H1 14.9506 -23.8033 1.5949 H 1 noname 0.1394 31 H2 19.3425 -28.0771 0.2669 H 1 noname 0.0644 32 H3 19.8714 -23.6803 2.2599 H 1 noname 0.0646 33 H4 12.4026 -24.2003 -0.0129 H 1 noname 0.0404 34 H5 21.8083 -25.0581 1.9119 H 1 noname 0.0629 35 H6 12.8826 -24.0812 3.1560 H 1 noname 0.0360 36 H7 10.5106 -25.2281 1.4120 H 1 noname 0.0281 37 H8 11.6906 -26.2151 2.3000 H 1 noname 0.0281 38 H9 23.5592 -26.0941 0.8930 H 1 noname 0.0863 39 H10 23.7471 -30.0609 0.4281 H 1 noname 0.1750 40 H11 21.5192 -30.9258 0.6541 H 1 noname 0.0293 41 H12 20.4192 -29.8629 1.5541 H 1 noname 0.0293 42 H13 20.4322 -29.8468 -0.2308 H 1 noname 0.0293 43 H14 12.9505 -21.6952 1.1001 H 1 noname 0.0626 44 H15 9.9666 -23.3631 3.5490 H 1 noname 0.0626 45 H16 11.8195 -19.5692 1.1662 H 1 noname 0.0650 46 H17 8.8336 -21.2311 3.6171 H 1 noname 0.0650 47 H18 9.2234 -17.0582 2.0293 H 1 noname 0.0535 48 H19 10.9233 -17.5402 2.1803 H 1 noname 0.0535 49 H20 9.9824 -18.0112 0.7393 H 1 noname 0.0535 @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 6 1 8 5 8 1 9 5 30 1 10 6 9 1 11 7 10 2 12 7 31 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 32 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 33 1 22 13 34 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 35 1 28 16 36 1 29 16 37 1 30 17 20 1 31 17 21 1 32 18 22 2 33 18 38 1 34 19 23 2 35 19 24 1 36 20 22 1 37 20 39 1 38 21 40 1 39 21 41 1 40 21 42 1 41 23 25 1 42 23 43 1 43 24 26 2 44 24 44 1 45 25 27 2 46 25 45 1 47 26 27 1 48 26 46 1 49 27 28 1 50 28 29 1 51 29 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1