@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446278 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 20.9701 -6.0481 -2.2760 O.2 1 noname -0.2530 2 C1 21.1291 -7.2891 -2.2519 C.2 1 noname 0.1271 3 N1 20.0000 -8.0361 -2.3009 N.3 1 noname -0.1253 4 N2 22.3601 -7.8541 -2.1609 N.3 1 noname -0.0876 5 C2 19.9440 -9.3911 -2.2818 C.2 1 noname -0.0184 6 C3 23.5321 -7.1860 -2.0968 C.2 1 noname 0.0993 7 C4 19.1069 -10.0170 -1.3407 C.2 1 noname -0.0295 8 C5 20.6639 -10.1840 -3.1978 C.2 1 noname -0.0295 9 N3 23.7350 -5.8559 -2.1038 N.2 1 noname -0.1407 10 C6 24.7711 -7.7960 -2.0088 C.2 1 noname 0.0701 11 C7 19.0139 -11.4180 -1.2927 C.2 1 noname -0.0378 12 C8 20.5709 -11.5850 -3.1528 C.2 1 noname -0.0378 13 O2 25.0161 -5.6048 -2.0267 O.3 1 noname -0.3212 14 C9 25.7031 -6.7699 -1.9647 C.2 1 noname 0.0995 15 C10 19.7528 -12.2190 -2.1917 C.2 1 noname -0.0389 16 C11 27.1721 -6.9118 -1.8687 C.3 1 noname 0.0762 17 C12 19.6608 -13.6351 -2.1426 C.2 1 noname -0.0235 18 C13 27.7171 -7.7018 -3.0757 C.3 1 noname -0.0540 19 C14 27.8481 -5.5237 -1.8527 C.3 1 noname -0.0540 20 C15 27.5541 -7.6518 -0.5696 C.3 1 noname -0.0540 21 C16 20.0777 -14.4150 -1.0236 C.2 1 noname -0.0010 22 C17 19.1147 -14.2881 -3.2707 C.2 1 noname -0.0332 23 C18 19.9167 -15.8320 -1.0565 C.2 1 noname -0.0451 24 C19 20.6717 -13.8330 0.1214 C.2 1 noname -0.0450 25 C20 18.9617 -15.6801 -3.2956 C.2 1 noname -0.0509 26 C21 20.3357 -16.5950 0.0585 C.2 1 noname 0.0272 27 C22 19.3557 -16.4490 -2.1935 C.2 1 noname -0.0304 28 C23 21.0667 -14.6419 1.1965 C.2 1 noname -0.0069 29 N4 20.8856 -15.9799 1.1306 N.2 1 noname -0.2697 30 N5 20.2206 -17.9320 0.1175 N.3 1 noname -0.1165 31 H1 19.1579 -7.5550 -2.3039 H 1 noname 0.1385 32 H2 22.4021 -8.8221 -2.1369 H 1 noname 0.1401 33 H3 18.5668 -9.4550 -0.6817 H 1 noname 0.0639 34 H4 21.2569 -9.7440 -3.9018 H 1 noname 0.0639 35 H5 24.9611 -8.7970 -1.9827 H 1 noname 0.0682 36 H6 18.4028 -11.8520 -0.5986 H 1 noname 0.0629 37 H7 21.1069 -12.1400 -3.8217 H 1 noname 0.0629 38 H8 28.8031 -7.7747 -3.0077 H 1 noname 0.0240 39 H9 27.3001 -8.7108 -3.0897 H 1 noname 0.0240 40 H10 27.4560 -7.1957 -4.0067 H 1 noname 0.0240 41 H11 28.9301 -5.6417 -1.7786 H 1 noname 0.0240 42 H12 27.6161 -4.9817 -2.7707 H 1 noname 0.0240 43 H13 27.4980 -4.9437 -0.9976 H 1 noname 0.0240 44 H14 28.6391 -7.7268 -0.4955 H 1 noname 0.0240 45 H15 27.1790 -7.1067 0.2984 H 1 noname 0.0240 46 H16 27.1340 -8.6578 -0.5686 H 1 noname 0.0240 47 H17 18.8107 -13.7480 -4.0846 H 1 noname 0.0629 48 H18 20.8277 -12.8279 0.1875 H 1 noname 0.0645 49 H19 18.5596 -16.1340 -4.1166 H 1 noname 0.0623 50 H20 19.2346 -17.4620 -2.2315 H 1 noname 0.0630 51 H21 21.4917 -14.2229 2.0236 H 1 noname 0.0840 52 H22 20.5256 -18.4040 0.9076 H 1 noname 0.1258 53 H23 19.8366 -18.4250 -0.6233 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 33 1 14 8 12 2 15 8 34 1 16 9 13 1 17 10 14 2 18 10 35 1 19 11 15 2 20 11 36 1 21 12 15 1 22 12 37 1 23 13 14 1 24 14 16 1 25 15 17 1 26 16 18 1 27 16 19 1 28 16 20 1 29 17 21 1 30 17 22 2 31 18 38 1 32 18 39 1 33 18 40 1 34 19 41 1 35 19 42 1 36 19 43 1 37 20 44 1 38 20 45 1 39 20 46 1 40 21 23 1 41 21 24 2 42 22 25 1 43 22 47 1 44 23 26 2 45 23 27 1 46 24 28 1 47 24 48 1 48 25 27 2 49 25 49 1 50 26 29 1 51 26 30 1 52 27 50 1 53 28 29 2 54 28 51 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1