@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446154 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.5005 -6.5005 3.9146 O.2 1 noname -0.2922 2 C1 5.9615 -5.4624 3.4686 C.2 1 noname 0.0279 3 N1 4.8924 -5.0224 4.1457 N.3 1 noname -0.0838 4 C2 6.4414 -4.8494 2.2907 C.2 1 noname 0.0321 5 C3 7.4284 -5.3733 1.4587 C.2 1 noname -0.0005 6 C4 6.0394 -3.6693 1.6517 C.2 1 noname 0.0549 7 N2 7.5524 -4.5603 0.3957 N.3 1 noname -0.0152 8 N3 8.1154 -6.5113 1.6597 N.3 1 noname -0.1245 9 N4 6.7364 -3.5623 0.5057 N.2 1 noname -0.3392 10 C5 5.1173 -2.6762 2.0497 C.2 1 noname -0.0221 11 C6 8.4293 -4.7312 -0.7102 C.3 1 noname -0.0198 12 C7 4.2173 -2.1432 1.1017 C.2 1 noname -0.0142 13 C8 5.1222 -2.1462 3.3568 C.2 1 noname -0.0231 14 C9 7.6413 -4.8522 -2.0282 C.3 1 noname -0.0235 15 C10 3.3102 -1.1241 1.4578 C.2 1 noname -0.0315 16 C11 4.2242 -1.1311 3.7259 C.2 1 noname -0.0372 17 C12 8.6222 -4.9741 -3.2091 C.3 1 noname -0.0489 18 C13 6.7032 -6.0742 -1.9961 C.3 1 noname -0.0489 19 C14 3.3112 -0.6151 2.7849 C.2 1 noname -0.0280 20 C15 2.4032 -0.6021 0.5128 C.2 1 noname -0.0464 21 C16 7.8562 -5.1001 -4.5351 C.3 1 noname -0.0530 22 C17 5.9392 -6.2001 -3.3231 C.3 1 noname -0.0530 23 C18 2.4061 0.4049 3.1419 C.2 1 noname -0.0454 24 C19 1.5041 0.4129 0.8809 C.2 1 noname -0.0569 25 C20 6.9202 -6.3171 -4.4991 C.3 1 noname -0.0533 26 C21 1.5061 0.9159 2.1919 C.2 1 noname -0.0568 27 H1 4.3914 -4.2553 3.8337 H 1 noname 0.1274 28 H2 4.6074 -5.4944 4.9438 H 1 noname 0.1274 29 H3 7.9453 -7.0413 2.4558 H 1 noname 0.1256 30 H4 8.7774 -6.8023 1.0147 H 1 noname 0.1256 31 H5 9.0493 -5.6202 -0.5851 H 1 noname 0.0493 32 H6 9.0843 -3.8602 -0.7681 H 1 noname 0.0493 33 H7 4.2192 -2.5031 0.1447 H 1 noname 0.0636 34 H8 5.7892 -2.4892 4.0509 H 1 noname 0.0629 35 H9 7.0422 -3.9501 -2.1631 H 1 noname 0.0319 36 H10 4.2452 -0.7681 4.6799 H 1 noname 0.0629 37 H11 9.2532 -5.8531 -3.0731 H 1 noname 0.0270 38 H12 9.2552 -4.0871 -3.2491 H 1 noname 0.0270 39 H13 7.2862 -6.9801 -1.8261 H 1 noname 0.0270 40 H14 5.9822 -5.9591 -1.1871 H 1 noname 0.0270 41 H15 2.3901 -0.9570 -0.4440 H 1 noname 0.0629 42 H16 7.2701 -4.1960 -4.7031 H 1 noname 0.0267 43 H17 8.5682 -5.2181 -5.3531 H 1 noname 0.0267 44 H18 5.3071 -7.0881 -3.2911 H 1 noname 0.0267 45 H19 5.3081 -5.3211 -3.4621 H 1 noname 0.0267 46 H20 2.3971 0.7829 4.0910 H 1 noname 0.0629 47 H21 0.8490 0.7870 0.1929 H 1 noname 0.0622 48 H22 7.5111 -7.2271 -4.3890 H 1 noname 0.0266 49 H23 6.3591 -6.3680 -5.4320 H 1 noname 0.0266 50 H24 0.8520 1.6550 2.4550 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 3 28 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 29 1 15 8 30 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 31 1 20 11 32 1 21 12 15 1 22 12 33 1 23 13 16 2 24 13 34 1 25 14 17 1 26 14 18 1 27 14 35 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 36 1 32 17 21 1 33 17 37 1 34 17 38 1 35 18 22 1 36 18 39 1 37 18 40 1 38 19 23 2 39 20 24 1 40 20 41 1 41 21 25 1 42 21 42 1 43 21 43 1 44 22 25 1 45 22 44 1 46 22 45 1 47 23 26 1 48 23 46 1 49 24 26 2 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1