@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4097 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 8.5361 -2.1727 0.5211 O.2 1 noname -0.2710 2 C1 9.5891 -2.7516 0.1762 C.2 1 noname 0.0838 3 N1 9.6940 -4.1345 0.1632 N.3 1 noname -0.1849 4 C2 10.6060 -1.8536 -0.1947 C.2 1 noname -0.0082 5 C3 8.6600 -5.0315 0.2663 C.2 1 noname 0.0189 6 C4 10.8459 -4.8685 0.0623 C.2 1 noname -0.0198 7 C5 10.9869 -1.7396 -1.5486 C.2 1 noname -0.0104 8 C6 11.2359 -1.0416 0.7732 C.2 1 noname -0.0104 9 C7 7.2500 -4.8824 0.3603 C.2 1 noname 0.0476 10 C8 9.1739 -6.3344 0.2293 C.2 1 noname -0.0131 11 C9 10.5439 -6.2334 0.0963 C.2 1 noname -0.0130 12 C10 12.2088 -4.4954 -0.0236 C.2 1 noname 0.0094 13 C11 11.9958 -0.8375 -1.9265 C.2 1 noname -0.0446 14 C12 12.2458 -0.1416 0.3923 C.2 1 noname -0.0446 15 O2 6.6200 -3.6894 0.3453 O.3 1 noname -0.2681 16 C13 6.4250 -6.0243 0.4483 C.2 1 noname 0.0443 17 C14 8.3699 -7.4833 0.3124 C.2 1 noname -0.0379 18 C15 11.5228 -7.2383 0.0174 C.2 1 noname 0.0010 19 C16 13.2098 -5.4834 -0.1045 C.2 1 noname 0.0360 20 C17 12.6268 -0.0405 -0.9555 C.2 1 noname -0.0376 21 O3 5.0830 -5.8763 0.5434 O.3 1 noname -0.2730 22 C18 6.9809 -7.3163 0.4284 C.2 1 noname -0.0136 23 C19 12.8697 -6.8493 -0.0875 C.2 1 noname 0.0318 24 O4 14.5067 -5.1143 -0.1925 O.3 1 noname -0.2744 25 O5 13.8416 -7.7862 -0.1644 O.3 1 noname -0.2752 26 H1 10.5359 -2.3125 -2.2636 H 1 noname 0.0630 27 H2 10.9639 -1.1045 1.7552 H 1 noname 0.0630 28 H3 12.4978 -3.5224 -0.0165 H 1 noname 0.0671 29 H4 12.2708 -0.7605 -2.9055 H 1 noname 0.0622 30 H5 12.7018 0.4394 1.0963 H 1 noname 0.0622 31 H6 5.6449 -3.7533 0.4214 H 1 noname 0.2183 32 H7 8.7789 -8.4182 0.2874 H 1 noname 0.0630 33 H8 11.2668 -8.2252 0.0424 H 1 noname 0.0658 34 H9 13.3597 0.6144 -1.2315 H 1 noname 0.0622 35 H10 4.5819 -6.7162 0.6005 H 1 noname 0.2183 36 H11 6.3749 -8.1352 0.4884 H 1 noname 0.0651 37 H12 15.1276 -5.8713 -0.2434 H 1 noname 0.2183 38 H13 13.5196 -8.7121 -0.1414 H 1 noname 0.2183 @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 9 2 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 26 1 14 8 14 2 15 8 27 1 16 9 15 1 17 9 16 1 18 10 17 2 19 10 11 1 20 11 18 1 21 12 19 2 22 12 28 1 23 13 20 2 24 13 29 1 25 14 20 1 26 14 30 1 27 15 31 1 28 16 21 1 29 16 22 2 30 17 22 1 31 17 32 1 32 18 23 2 33 18 33 1 34 19 24 1 35 19 23 1 36 20 34 1 37 21 35 1 38 22 36 1 39 23 25 1 40 24 37 1 41 25 38 1 @SUBSTRUCTURE 1 noname 1