@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444253 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 17.9550 -16.4126 2.6928 O.2 1 noname -0.2920 2 C1 17.8180 -17.6436 2.5068 C.2 1 noname 0.0228 3 N1 18.7520 -18.4686 3.0429 N.3 1 noname -0.0723 4 C2 16.7158 -18.1506 1.7708 C.2 1 noname 0.0004 5 C3 19.8760 -18.0136 3.7849 C.3 1 noname 0.0168 6 C4 15.7097 -17.3305 1.2028 C.2 1 noname 0.0740 7 C5 16.5648 -19.5377 1.5639 C.2 1 noname 0.0459 8 C6 20.5590 -19.2266 4.4390 C.3 1 noname -0.0239 9 C7 20.8940 -17.2934 2.8799 C.3 1 noname -0.0239 10 N2 14.6846 -17.8945 0.5188 N.2 1 noname -0.2378 11 N3 15.7237 -15.9804 1.3219 N.3 1 noname -0.0935 12 N4 15.5187 -20.0357 0.8658 N.2 1 noname -0.2610 13 C8 21.8180 -18.7805 5.1991 C.3 1 noname 0.0075 14 C9 22.1480 -16.9164 3.6850 C.3 1 noname 0.0075 15 C10 14.5735 -19.2286 0.3398 C.2 1 noname 0.0927 16 C11 14.7375 -15.1153 0.7719 C.3 1 noname 0.0129 17 N5 22.6940 -18.0844 4.3071 N.3 1 noname -0.0606 18 N6 13.5504 -19.7645 -0.3491 N.3 1 noname -0.0674 19 C12 14.8365 -15.0512 -0.7661 C.3 1 noname -0.0349 20 C13 14.9495 -13.7081 1.3569 C.3 1 noname -0.0349 21 C14 23.9701 -18.5094 4.0621 C.2 1 noname 0.0856 22 C15 12.5233 -18.9765 -0.9310 C.3 1 noname 0.0029 23 C16 13.7984 -14.0701 -1.3331 C.3 1 noname -0.0255 24 C17 13.9094 -12.7260 0.7969 C.3 1 noname -0.0255 25 N7 24.4691 -19.6165 4.6702 N.2 1 noname -0.2343 26 N8 24.7801 -17.8394 3.2031 N.2 1 noname -0.2343 27 C18 11.5142 -19.8705 -1.6660 C.3 1 noname -0.0404 28 C19 13.9993 -12.6690 -0.7360 C.3 1 noname 0.0542 29 C20 25.7281 -20.0635 4.4492 C.2 1 noname 0.0095 30 C21 26.0481 -18.2354 2.9381 C.2 1 noname 0.0095 31 C22 12.1702 -20.5855 -2.8591 C.3 1 noname -0.0549 32 O2 12.9942 -11.7978 -1.2350 O.3 1 noname -0.3930 33 C23 26.5661 -19.3763 3.5632 C.2 1 noname -0.0298 34 C24 11.1441 -21.4585 -3.5931 C.3 1 noname -0.0653 35 H1 18.6399 -19.4247 2.9339 H 1 noname 0.1316 36 H2 19.5449 -17.3345 4.5741 H 1 noname 0.0470 37 H3 17.2468 -20.1977 1.9389 H 1 noname 0.0849 38 H4 20.8430 -19.9476 3.6710 H 1 noname 0.0296 39 H5 19.8689 -19.7016 5.1371 H 1 noname 0.0296 40 H6 21.1810 -17.9515 2.0579 H 1 noname 0.0296 41 H7 20.4519 -16.3853 2.4699 H 1 noname 0.0296 42 H8 16.4396 -15.5753 1.8370 H 1 noname 0.1299 43 H9 21.5260 -18.1074 6.0072 H 1 noname 0.0436 44 H10 22.2810 -19.6625 5.6432 H 1 noname 0.0436 45 H11 21.8680 -16.2013 4.4601 H 1 noname 0.0436 46 H12 22.8530 -16.4273 3.0110 H 1 noname 0.0436 47 H13 13.7424 -15.4623 1.0599 H 1 noname 0.0468 48 H14 13.5184 -20.7276 -0.4530 H 1 noname 0.1312 49 H15 15.8365 -14.7261 -1.0541 H 1 noname 0.0283 50 H16 14.6504 -16.0372 -1.1930 H 1 noname 0.0283 51 H17 15.9516 -13.3541 1.1070 H 1 noname 0.0283 52 H18 14.8494 -13.7481 2.4430 H 1 noname 0.0283 53 H19 12.9533 -18.2644 -1.6380 H 1 noname 0.0433 54 H20 11.9982 -18.4254 -0.1479 H 1 noname 0.0433 55 H21 13.9093 -14.0180 -2.4171 H 1 noname 0.0293 56 H22 12.7952 -14.4261 -1.0960 H 1 noname 0.0293 57 H23 14.0954 -11.7329 1.2070 H 1 noname 0.0293 58 H24 12.9103 -13.0500 1.0910 H 1 noname 0.0293 59 H25 10.6961 -19.2484 -2.0300 H 1 noname 0.0279 60 H26 11.1141 -20.6105 -0.9709 H 1 noname 0.0279 61 H27 14.9783 -12.2879 -1.0280 H 1 noname 0.0600 62 H28 26.0631 -20.8995 4.9283 H 1 noname 0.0841 63 H29 26.6231 -17.7033 2.2851 H 1 noname 0.0841 64 H30 12.9862 -21.2165 -2.5070 H 1 noname 0.0264 65 H31 12.5671 -19.8424 -3.5520 H 1 noname 0.0264 66 H32 13.0592 -10.8757 -0.9079 H 1 noname 0.2104 67 H33 27.5181 -19.6943 3.3803 H 1 noname 0.0655 68 H34 10.3279 -20.8374 -3.9621 H 1 noname 0.0230 69 H35 10.7480 -22.2115 -2.9110 H 1 noname 0.0230 70 H36 11.6281 -21.9545 -4.4351 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 36 1 11 6 10 1 12 6 11 1 13 7 12 2 14 7 37 1 15 8 13 1 16 8 38 1 17 8 39 1 18 9 14 1 19 9 40 1 20 9 41 1 21 10 15 2 22 11 16 1 23 11 42 1 24 12 15 1 25 13 17 1 26 13 43 1 27 13 44 1 28 14 17 1 29 14 45 1 30 14 46 1 31 15 18 1 32 16 19 1 33 16 20 1 34 16 47 1 35 17 21 1 36 18 22 1 37 18 48 1 38 19 23 1 39 19 49 1 40 19 50 1 41 20 24 1 42 20 51 1 43 20 52 1 44 21 25 2 45 21 26 1 46 22 27 1 47 22 53 1 48 22 54 1 49 23 28 1 50 23 55 1 51 23 56 1 52 24 28 1 53 24 57 1 54 24 58 1 55 25 29 1 56 26 30 2 57 27 31 1 58 27 59 1 59 27 60 1 60 28 32 1 61 28 61 1 62 29 33 2 63 29 62 1 64 30 33 1 65 30 63 1 66 31 34 1 67 31 64 1 68 31 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 @SUBSTRUCTURE 1 noname 1