@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439524 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 29.5776 -24.6797 -2.1863 O.2 1 noname -0.2747 2 C1 29.6836 -24.7567 -0.9412 C.2 1 noname 0.0382 3 N1 28.9665 -23.9976 -0.0752 N.3 1 noname -0.1345 4 N2 30.5556 -25.6387 -0.4112 N.3 1 noname -0.0587 5 C2 28.0314 -23.0376 -0.3341 C.2 1 noname -0.0056 6 C3 31.3656 -26.4897 -1.2072 C.3 1 noname 0.0011 7 C4 27.6044 -22.6195 -1.6151 C.2 1 noname -0.0226 8 C5 27.4554 -22.4215 0.7919 C.2 1 noname -0.0226 9 C6 32.2456 -27.3587 -0.3021 C.3 1 noname -0.0521 10 C7 26.6333 -21.6144 -1.7571 C.2 1 noname -0.0141 11 C8 26.4833 -21.4164 0.6519 C.2 1 noname -0.0141 12 C9 26.0562 -20.9933 -0.6270 C.2 1 noname -0.0188 13 C10 25.0801 -19.9772 -0.7720 C.2 1 noname 0.0478 14 N3 24.6740 -19.5682 -2.0050 N.2 1 noname -0.2368 15 N4 24.5340 -19.3641 0.3100 N.2 1 noname -0.2182 16 C11 23.7539 -18.5931 -2.2429 C.2 1 noname 0.0469 17 C12 23.5879 -18.4171 0.1470 C.2 1 noname 0.0934 18 N5 23.5929 -18.2121 -3.5520 N.3 1 noname -0.0864 19 C13 23.1348 -18.0240 -1.1079 C.2 1 noname 0.0264 20 N6 22.9169 -17.7620 1.1011 N.2 1 noname -0.1904 21 C14 23.2698 -16.8760 -3.9519 C.3 1 noname 0.0282 22 C15 23.8988 -19.1071 -4.6300 C.3 1 noname 0.0282 23 N7 22.1008 -17.1850 -0.8868 N.3 1 noname -0.0145 24 C16 22.0208 -17.0049 0.4471 C.2 1 noname -0.0252 25 C17 24.3928 -16.3119 -4.8389 C.3 1 noname 0.0599 26 C18 25.0438 -18.5360 -5.4760 C.3 1 noname 0.0599 27 C19 21.1187 -16.6869 -1.7898 C.3 1 noname -0.0556 28 O2 24.6938 -17.2199 -5.8959 O.3 1 noname -0.3786 29 H1 29.1455 -24.1606 0.8628 H 1 noname 0.1384 30 H2 30.6346 -25.6937 0.5528 H 1 noname 0.1323 31 H3 30.7345 -27.1367 -1.8202 H 1 noname 0.0430 32 H4 32.0056 -25.8906 -1.8582 H 1 noname 0.0430 33 H5 27.9923 -23.0365 -2.4581 H 1 noname 0.0639 34 H6 27.7433 -22.7035 1.7309 H 1 noname 0.0639 35 H7 32.8626 -28.0127 -0.9181 H 1 noname 0.0243 36 H8 32.8905 -26.7236 0.3059 H 1 noname 0.0243 37 H9 31.6165 -27.9677 0.3489 H 1 noname 0.0243 38 H10 26.3512 -21.3373 -2.6991 H 1 noname 0.0630 39 H11 26.0902 -20.9933 1.4940 H 1 noname 0.0630 40 H12 22.3397 -16.8779 -4.5209 H 1 noname 0.0459 41 H13 23.1778 -16.1989 -3.1048 H 1 noname 0.0459 42 H14 23.0148 -19.2020 -5.2620 H 1 noname 0.0459 43 H15 24.1758 -20.1061 -4.2889 H 1 noname 0.0459 44 H16 21.3237 -16.4198 0.9092 H 1 noname 0.1016 45 H17 25.2868 -16.1538 -4.2339 H 1 noname 0.0580 46 H18 24.0778 -15.3568 -5.2619 H 1 noname 0.0580 47 H19 25.2038 -19.1670 -6.3509 H 1 noname 0.0580 48 H20 25.9588 -18.5060 -4.8819 H 1 noname 0.0580 49 H21 20.1266 -16.7649 -1.3408 H 1 noname 0.0436 50 H22 21.3186 -15.6389 -2.0148 H 1 noname 0.0436 51 H23 21.1056 -17.2689 -2.7098 H 1 noname 0.0436 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 1 7 4 30 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 31 1 12 6 32 1 13 7 10 1 14 7 33 1 15 8 11 2 16 8 34 1 17 9 35 1 18 9 36 1 19 9 37 1 20 10 12 2 21 10 38 1 22 11 12 1 23 11 39 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 21 25 1 38 21 40 1 39 21 41 1 40 22 26 1 41 22 42 1 42 22 43 1 43 23 27 1 44 23 24 1 45 24 44 1 46 25 28 1 47 25 45 1 48 25 46 1 49 26 28 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1