@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442826 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 5.0603 -10.3168 -2.3060 O.2 1 noname -0.2581 2 C1 5.8412 -9.7598 -1.5450 C.2 1 noname 0.0886 3 O2 5.5472 -9.6857 -0.2440 O.3 1 noname -0.2052 4 C2 7.0361 -9.2328 -2.0109 C.2 1 noname 0.0015 5 C3 4.2822 -10.1147 0.2670 C.3 1 noname 0.0677 6 C4 7.9130 -8.5618 -1.1289 C.2 1 noname 0.0088 7 C5 7.4101 -9.3457 -3.3678 C.2 1 noname -0.0037 8 C6 4.3931 -10.1466 1.8000 C.3 1 noname -0.0261 9 C7 3.1652 -9.1436 -0.1589 C.3 1 noname -0.0261 10 C8 9.1370 -8.0177 -1.5738 C.2 1 noname -0.0212 11 C9 8.6210 -8.8027 -3.8288 C.2 1 noname -0.0380 12 C10 3.0551 -10.5516 2.4360 C.3 1 noname -0.0508 13 C11 1.8262 -9.5446 0.4790 C.3 1 noname -0.0508 14 C12 9.9959 -7.3447 -0.6708 C.2 1 noname -0.0156 15 C13 9.4779 -8.1386 -2.9367 C.2 1 noname -0.0206 16 C14 1.9481 -9.5756 2.0100 C.3 1 noname -0.0531 17 C15 10.5929 -7.9946 0.4421 C.2 1 noname -0.0129 18 C16 10.2478 -5.9697 -0.8848 C.2 1 noname 0.0035 19 C17 11.4038 -7.2425 1.3161 C.2 1 noname -0.0322 20 C18 10.4138 -9.4385 0.7242 C.3 1 noname 0.0185 21 C19 11.0568 -5.2136 -0.0087 C.2 1 noname -0.0051 22 C20 11.6288 -5.8755 1.0982 C.2 1 noname -0.0090 23 N1 10.9408 -10.2575 -0.3707 N.3 1 noname -0.3264 24 C21 11.2687 -3.8266 -0.2287 C.2 1 noname 0.0853 25 O3 10.5427 -3.2316 -1.0576 O.2 1 noname -0.2775 26 N2 12.2406 -3.1636 0.4633 N.3 1 noname -0.1369 27 C22 12.5946 -1.8456 0.4323 C.2 1 noname -0.0021 28 C23 13.6495 -1.4826 1.2923 C.2 1 noname -0.0020 29 C24 12.0006 -0.8416 -0.3665 C.2 1 noname -0.0020 30 C25 14.0895 -0.1516 1.3363 C.2 1 noname 0.0044 31 C26 12.4735 0.4773 -0.2885 C.2 1 noname 0.0044 32 N3 13.4935 0.7783 0.5524 N.2 1 noname -0.2556 33 H1 4.0541 -11.1196 -0.0919 H 1 noname 0.0609 34 H2 7.6520 -8.4607 -0.1459 H 1 noname 0.0637 35 H3 6.7990 -9.8237 -4.0307 H 1 noname 0.0631 36 H4 4.6811 -9.1596 2.1640 H 1 noname 0.0293 37 H5 5.1601 -10.8656 2.0890 H 1 noname 0.0293 38 H6 3.4261 -8.1316 0.1540 H 1 noname 0.0293 39 H7 3.0581 -9.1616 -1.2428 H 1 noname 0.0293 40 H8 8.8749 -8.8876 -4.8127 H 1 noname 0.0623 41 H9 2.7921 -11.5615 2.1190 H 1 noname 0.0267 42 H10 3.1531 -10.5346 3.5220 H 1 noname 0.0267 43 H11 1.0611 -8.8226 0.1931 H 1 noname 0.0267 44 H12 1.5341 -10.5325 0.1181 H 1 noname 0.0267 45 H13 10.3548 -7.7486 -3.2877 H 1 noname 0.0629 46 H14 2.1851 -8.5756 2.3761 H 1 noname 0.0266 47 H15 0.9991 -9.8945 2.4421 H 1 noname 0.0266 48 H16 9.8178 -5.5056 -1.6897 H 1 noname 0.0637 49 H17 11.8378 -7.6935 2.1222 H 1 noname 0.0626 50 H18 10.9418 -9.7275 1.6352 H 1 noname 0.0476 51 H19 9.3578 -9.6655 0.8682 H 1 noname 0.0476 52 H20 12.2147 -5.3685 1.7632 H 1 noname 0.0630 53 H21 10.3757 -10.0514 -1.1966 H 1 noname 0.1187 54 H22 10.7587 -11.2324 -0.1236 H 1 noname 0.1187 55 H23 12.7576 -3.7106 1.0733 H 1 noname 0.1374 56 H24 14.0995 -2.1825 1.8844 H 1 noname 0.0655 57 H25 11.2336 -1.0495 -1.0025 H 1 noname 0.0655 58 H26 14.8554 0.1163 1.9564 H 1 noname 0.0839 59 H27 12.0525 1.2084 -0.8624 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 33 1 10 6 10 1 11 6 34 1 12 7 11 2 13 7 35 1 14 8 12 1 15 8 36 1 16 8 37 1 17 9 13 1 18 9 38 1 19 9 39 1 20 10 14 1 21 10 15 2 22 11 15 1 23 11 40 1 24 12 16 1 25 12 41 1 26 12 42 1 27 13 16 1 28 13 43 1 29 13 44 1 30 14 17 2 31 14 18 1 32 15 45 1 33 16 46 1 34 16 47 1 35 17 19 1 36 17 20 1 37 18 21 2 38 18 48 1 39 19 22 2 40 19 49 1 41 20 23 1 42 20 50 1 43 20 51 1 44 21 24 1 45 21 22 1 46 22 52 1 47 23 53 1 48 23 54 1 49 24 25 2 50 24 26 1 51 26 27 1 52 26 55 1 53 27 28 2 54 27 29 1 55 28 30 1 56 28 56 1 57 29 31 2 58 29 57 1 59 30 32 2 60 30 58 1 61 31 32 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1