@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444450 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 3.3230 -15.0582 0.8076 S.3 1 noname -0.1442 2 C1 2.4259 -13.5942 0.5726 C.2 1 noname 0.1268 3 C2 4.7499 -14.0832 0.9046 C.2 1 noname 0.0674 4 N1 3.1689 -12.4812 0.5786 N.2 1 noname -0.1841 5 N2 1.0909 -13.5232 0.3926 N.3 1 noname -0.0921 6 C3 5.9948 -14.6961 1.0986 C.2 1 noname 0.1665 7 C4 4.4749 -12.7192 0.7627 C.2 1 noname 0.0816 8 C5 0.2498 -14.5811 0.3627 C.2 1 noname 0.1373 9 O1 7.2038 -14.0971 1.1737 O.3 1 noname -0.2882 10 N3 6.1548 -16.0181 1.2337 N.2 1 noname -0.1349 11 C6 5.4158 -11.5911 0.7957 C.3 1 noname 0.0488 12 O2 0.6378 -15.7630 0.5047 O.2 1 noname -0.2752 13 C7 -1.1761 -14.3301 0.1548 C.3 1 noname 0.0099 14 N4 8.1027 -15.0220 1.3508 N.2 1 noname -0.1279 15 C8 7.4727 -16.2050 1.3928 C.2 1 noname 0.1284 16 C9 8.1467 -17.5100 1.5728 C.3 1 noname 0.1023 17 C10 9.1646 -17.7629 0.4319 C.3 1 noname -0.0175 18 C11 8.9216 -17.4959 2.9079 C.3 1 noname -0.0526 19 C12 7.1226 -18.6659 1.6379 C.3 1 noname -0.0526 20 C13 8.5336 -17.8349 -0.9690 C.3 1 noname 0.0441 21 O3 9.5615 -18.0269 -1.9299 O.3 1 noname -0.3962 22 H1 0.7058 -12.6421 0.2737 H 1 noname 0.1394 23 H2 6.4427 -11.9090 0.9537 H 1 noname 0.0296 24 H3 5.3588 -11.0541 -0.1511 H 1 noname 0.0296 25 H4 5.1318 -10.9151 1.6028 H 1 noname 0.0296 26 H5 -1.7251 -15.2720 0.1518 H 1 noname 0.0324 27 H6 -1.5551 -13.6970 0.9578 H 1 noname 0.0324 28 H7 -1.3221 -13.8280 -0.8011 H 1 noname 0.0324 29 H8 9.9095 -16.9649 0.4319 H 1 noname 0.0300 30 H9 9.6786 -18.7059 0.6209 H 1 noname 0.0300 31 H10 9.4125 -18.4579 3.0589 H 1 noname 0.0240 32 H11 8.2376 -17.3149 3.7389 H 1 noname 0.0240 33 H12 9.6816 -16.7119 2.8959 H 1 noname 0.0240 34 H13 6.4816 -18.5458 2.5129 H 1 noname 0.0240 35 H14 7.6466 -19.6189 1.7129 H 1 noname 0.0240 36 H15 6.4966 -18.6748 0.7449 H 1 noname 0.0240 37 H16 7.8375 -18.6709 -1.0260 H 1 noname 0.0563 38 H17 8.0065 -16.9069 -1.1949 H 1 noname 0.0563 39 H18 9.2445 -18.0798 -2.8569 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 22 1 10 6 9 1 11 6 10 2 12 7 11 1 13 8 12 2 14 8 13 1 15 9 14 1 16 10 15 1 17 11 23 1 18 11 24 1 19 11 25 1 20 13 26 1 21 13 27 1 22 13 28 1 23 14 15 2 24 15 16 1 25 16 17 1 26 16 18 1 27 16 19 1 28 17 20 1 29 17 29 1 30 17 30 1 31 18 31 1 32 18 32 1 33 18 33 1 34 19 34 1 35 19 35 1 36 19 36 1 37 20 21 1 38 20 37 1 39 20 38 1 40 21 39 1 @SUBSTRUCTURE 1 noname 1