@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3434 58 60 1 SMALL USER_CHARGES @ATOM 1 N1 -0.1778 0.4447 -0.3558 N.2 1 noname -0.1949 2 C1 -1.1449 1.0908 -1.0467 C.2 1 noname 0.0980 3 C2 0.7640 1.1238 0.3392 C.2 1 noname 0.0462 4 N2 -1.1739 2.4468 -1.0436 N.2 1 noname -0.2270 5 N3 -2.0439 0.3628 -1.7297 N.3 1 noname -0.0682 6 N4 1.7209 0.4518 1.0222 N.2 1 noname -0.2224 7 C3 0.7590 2.5348 0.3552 C.2 1 noname -0.0241 8 C4 -0.2580 3.1808 -0.3666 C.2 1 noname 0.0247 9 C5 -3.0809 0.9328 -2.5116 C.3 1 noname 0.0041 10 C6 2.6929 1.0739 1.7322 C.2 1 noname 0.0450 11 C7 1.7559 3.2108 1.0802 C.2 1 noname -0.0120 12 C8 -3.8970 -0.1740 -3.2005 C.3 1 noname -0.0273 13 N5 3.5848 0.3029 2.3723 N.3 1 noname -0.1135 14 C9 2.7418 2.4859 1.7823 C.2 1 noname -0.0098 15 C10 -3.0630 -0.9379 -4.2445 C.3 1 noname -0.0006 16 C11 3.7438 3.1739 2.5083 C.2 1 noname -0.0511 17 N6 -1.9381 -1.6579 -3.6044 N.3 1 noname -0.3037 18 C12 5.0407 3.3390 1.9534 C.2 1 noname -0.0426 19 C13 3.4567 3.6990 3.7963 C.2 1 noname -0.0426 20 C14 -2.3771 -2.9588 -3.0564 C.3 1 noname -0.0046 21 C15 -0.7981 -1.8138 -4.5324 C.3 1 noname -0.0046 22 C16 6.0297 4.0190 2.6914 C.2 1 noname -0.0713 23 C17 5.3837 2.8260 0.6104 C.3 1 noname 0.0022 24 C18 4.4647 4.3760 4.5103 C.2 1 noname -0.0713 25 C19 2.1247 3.5500 4.4204 C.3 1 noname 0.0022 26 C20 -1.4621 -3.3898 -1.9024 C.3 1 noname -0.0524 27 C21 0.0227 -0.5178 -4.5813 C.3 1 noname -0.0524 28 C22 5.7446 4.5350 3.9624 C.2 1 noname -0.0603 29 H1 -1.9599 -0.6040 -1.7096 H 1 noname 0.1312 30 H2 -0.3120 4.1998 -0.3886 H 1 noname 0.0848 31 H3 -3.7440 1.5139 -1.8696 H 1 noname 0.0433 32 H4 -2.6550 1.5899 -3.2726 H 1 noname 0.0433 33 H5 1.7648 4.2339 1.0973 H 1 noname 0.0638 34 H6 -4.2820 -0.8630 -2.4485 H 1 noname 0.0293 35 H7 -4.7430 0.2889 -3.7095 H 1 noname 0.0293 36 H8 3.5158 -0.6629 2.3133 H 1 noname 0.1258 37 H9 4.2968 0.7090 2.8913 H 1 noname 0.1258 38 H10 -3.7040 -1.6429 -4.7754 H 1 noname 0.0431 39 H11 -2.6921 -0.2099 -4.9664 H 1 noname 0.0431 40 H12 -3.3891 -2.8777 -2.6564 H 1 noname 0.0427 41 H13 -2.3741 -3.7217 -3.8364 H 1 noname 0.0427 42 H14 -0.1332 -2.6078 -4.1904 H 1 noname 0.0427 43 H15 -1.1512 -2.0668 -5.5333 H 1 noname 0.0427 44 H16 6.9646 4.1441 2.3015 H 1 noname 0.0625 45 H17 4.7146 3.2640 -0.1314 H 1 noname 0.0280 46 H18 5.2776 1.7411 0.5905 H 1 noname 0.0280 47 H19 6.4106 3.0750 0.3375 H 1 noname 0.0280 48 H20 4.2697 4.7551 5.4374 H 1 noname 0.0625 49 H21 2.0976 3.9930 5.4174 H 1 noname 0.0280 50 H22 1.3717 4.0440 3.8054 H 1 noname 0.0280 51 H23 1.8777 2.4911 4.5074 H 1 noname 0.0280 52 H24 -1.8432 -4.3127 -1.4653 H 1 noname 0.0243 53 H25 -0.4482 -3.5607 -2.2623 H 1 noname 0.0243 54 H26 -1.4462 -2.6117 -1.1384 H 1 noname 0.0243 55 H27 0.8977 -0.6677 -5.2133 H 1 noname 0.0243 56 H28 -0.5752 0.2971 -4.9863 H 1 noname 0.0243 57 H29 0.3487 -0.2567 -3.5733 H 1 noname 0.0243 58 H30 6.4685 5.0271 4.4885 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 29 1 10 6 10 1 11 7 11 2 12 7 8 1 13 8 30 1 14 9 12 1 15 9 31 1 16 9 32 1 17 10 13 1 18 10 14 2 19 11 14 1 20 11 33 1 21 12 15 1 22 12 34 1 23 12 35 1 24 13 36 1 25 13 37 1 26 14 16 1 27 15 17 1 28 15 38 1 29 15 39 1 30 16 18 2 31 16 19 1 32 17 20 1 33 17 21 1 34 18 22 1 35 18 23 1 36 19 24 2 37 19 25 1 38 20 26 1 39 20 40 1 40 20 41 1 41 21 27 1 42 21 42 1 43 21 43 1 44 22 28 2 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 28 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 27 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1