@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443149 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 20.4282 -16.4431 5.2553 O.2 1 noname -0.2954 2 C1 20.6942 -15.7080 4.2764 C.2 1 noname 0.0129 3 N1 21.0052 -16.3510 3.0993 N.3 1 noname -0.0723 4 C2 20.7361 -14.3059 4.5114 C.2 1 noname -0.0092 5 C3 21.8102 -15.7479 2.0723 C.3 1 noname -0.0057 6 C4 20.7111 -17.7510 2.9894 C.3 1 noname -0.0057 7 C5 20.3871 -13.3658 3.5204 C.2 1 noname -0.0015 8 C6 21.0671 -13.8088 5.7915 C.2 1 noname -0.0129 9 C7 20.4631 -11.9757 3.7475 C.2 1 noname -0.0036 10 C8 21.2251 -12.4337 6.0206 C.2 1 noname -0.0183 11 C9 20.9911 -11.4936 4.9746 C.2 1 noname 0.0024 12 C10 20.0110 -11.1346 2.7355 C.2 1 noname -0.0403 13 N2 21.2390 -10.1395 5.0957 N.3 1 noname -0.1238 14 C11 20.8760 -10.3675 2.0545 C.2 1 noname -0.0644 15 C12 18.5909 -11.1406 2.4165 C.3 1 noname -0.0270 16 C13 22.0810 -9.5294 5.9797 C.2 1 noname 0.1186 17 C14 20.4979 -9.4444 1.0105 C.3 1 noname -0.0293 18 C15 18.2318 -10.5095 1.0555 C.3 1 noname -0.0437 19 O2 22.8930 -10.2024 6.6488 O.2 1 noname -0.2593 20 C16 22.1460 -8.1303 6.1308 C.2 1 noname 0.0167 21 C17 18.9808 -9.1764 0.8725 C.3 1 noname -0.0316 22 N3 21.2709 -7.2153 5.6618 N.2 1 noname -0.1876 23 N4 23.1110 -7.5083 6.8339 N.3 1 noname 0.0350 24 C18 18.4997 -8.1473 1.9136 C.3 1 noname -0.0596 25 C19 18.7268 -8.6133 -0.5314 C.3 1 noname -0.0596 26 C20 21.6779 -6.0112 6.1209 C.2 1 noname 0.0621 27 C21 22.8439 -6.2012 6.8569 C.2 1 noname 0.0075 28 C22 23.5419 -5.2911 7.4790 C.1 1 noname 0.0796 29 N5 24.1479 -4.4930 8.0201 N.1 1 noname -0.1742 30 H1 22.2432 -16.5139 1.4194 H 1 noname 0.0399 31 H2 21.2191 -15.0588 1.4554 H 1 noname 0.0399 32 H3 22.6332 -15.2118 2.5424 H 1 noname 0.0399 33 H4 21.0931 -18.1910 2.0654 H 1 noname 0.0399 34 H5 21.1741 -18.2760 3.8335 H 1 noname 0.0399 35 H6 19.6301 -17.9080 3.0234 H 1 noname 0.0399 36 H7 20.0040 -13.6998 2.6424 H 1 noname 0.0637 37 H8 21.2371 -14.4538 6.5716 H 1 noname 0.0631 38 H9 21.4940 -12.1106 6.9576 H 1 noname 0.0639 39 H10 20.8479 -9.5734 4.4107 H 1 noname 0.1375 40 H11 21.8460 -10.4295 2.2465 H 1 noname 0.0579 41 H12 18.2148 -12.1626 2.3856 H 1 noname 0.0316 42 H13 18.0448 -10.6065 3.1966 H 1 noname 0.0316 43 H14 20.9979 -8.4904 1.1905 H 1 noname 0.0315 44 H15 20.8689 -9.8504 0.0655 H 1 noname 0.0315 45 H16 17.1478 -10.3514 1.0086 H 1 noname 0.0275 46 H17 18.5168 -11.1975 0.2546 H 1 noname 0.0275 47 H18 23.8530 -7.9622 7.2640 H 1 noname 0.1552 48 H19 17.4196 -8.0133 1.8426 H 1 noname 0.0236 49 H20 18.9877 -7.1902 1.7416 H 1 noname 0.0236 50 H21 18.7487 -8.4912 2.9187 H 1 noname 0.0236 51 H22 19.2898 -7.6882 -0.6583 H 1 noname 0.0236 52 H23 17.6657 -8.4152 -0.6864 H 1 noname 0.0236 53 H24 19.0687 -9.3392 -1.2734 H 1 noname 0.0236 54 H25 21.2028 -5.1101 5.9809 H 1 noname 0.0868 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 30 1 9 5 31 1 10 5 32 1 11 6 33 1 12 6 34 1 13 6 35 1 14 7 9 1 15 7 36 1 16 8 10 2 17 8 37 1 18 9 11 2 19 9 12 1 20 10 11 1 21 10 38 1 22 11 13 1 23 12 14 2 24 12 15 1 25 13 16 1 26 13 39 1 27 14 17 1 28 14 40 1 29 15 18 1 30 15 41 1 31 15 42 1 32 16 19 2 33 16 20 1 34 17 21 1 35 17 43 1 36 17 44 1 37 18 21 1 38 18 45 1 39 18 46 1 40 20 22 2 41 20 23 1 42 21 24 1 43 21 25 1 44 22 26 1 45 23 27 1 46 23 47 1 47 24 48 1 48 24 49 1 49 24 50 1 50 25 51 1 51 25 52 1 52 25 53 1 53 26 27 2 54 26 54 1 55 27 28 1 56 28 29 3 @SUBSTRUCTURE 1 noname 1