@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440899 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 36.8296 -11.7012 -0.1752 O.3 1 noname -0.2624 2 C1 37.4916 -12.7842 -0.6762 C.2 1 noname 0.0350 3 C2 37.5066 -10.4381 -0.1492 C.3 1 noname 0.0774 4 C3 38.6506 -12.6112 -1.4582 C.2 1 noname 0.0369 5 C4 37.0066 -14.0772 -0.4221 C.2 1 noname 0.0079 6 C5 38.2686 -10.2351 -1.4702 C.3 1 noname 0.0774 7 O2 39.1286 -11.3571 -1.7112 O.3 1 noname -0.2621 8 C6 39.3246 -13.7352 -1.9582 C.2 1 noname -0.0126 9 C7 37.6695 -15.2283 -0.9141 C.2 1 noname -0.0310 10 C8 38.8385 -15.0272 -1.6901 C.2 1 noname -0.0324 11 C9 37.1545 -16.5243 -0.6121 C.2 1 noname 0.0456 12 N1 35.9474 -16.6272 0.0159 N.2 1 noname -0.2524 13 C10 37.8225 -17.7423 -0.9000 C.2 1 noname 0.0419 14 N2 35.4244 -17.7762 0.3479 N.3 1 noname -0.0313 15 C11 37.2525 -18.9773 -0.5400 C.2 1 noname 0.0385 16 C12 36.0143 -18.9502 0.1070 C.2 1 noname 0.0318 17 C13 34.2732 -18.0512 0.9730 C.2 1 noname 0.0107 18 N3 35.2433 -19.9422 0.5740 N.2 1 noname -0.1570 19 N4 34.1902 -19.3902 1.0991 N.2 1 noname -0.1640 20 C14 33.2791 -17.0601 1.4311 C.3 1 noname 0.0803 21 C15 33.8971 -16.0650 2.3451 C.2 1 noname -0.0479 22 C16 32.0501 -17.7301 2.0821 C.3 1 noname -0.0513 23 C17 33.9891 -14.7129 1.9512 C.2 1 noname -0.0322 24 C18 34.4241 -16.4490 3.5983 C.2 1 noname -0.0440 25 C19 34.6181 -13.7629 2.7792 C.2 1 noname 0.0060 26 C20 35.0431 -15.5070 4.4363 C.2 1 noname -0.0142 27 C21 35.1481 -14.1658 4.0303 C.2 1 noname 0.0281 28 C22 34.7510 -12.4138 2.3983 C.2 1 noname -0.0304 29 N5 35.7600 -13.2528 4.8274 N.2 1 noname -0.2486 30 C23 35.3950 -11.4987 3.2473 C.2 1 noname -0.0327 31 C24 35.8980 -11.9497 4.4784 C.2 1 noname -0.0060 32 H1 36.7816 -9.6360 -0.0101 H 1 noname 0.0596 33 H2 38.2166 -10.4251 0.6798 H 1 noname 0.0596 34 H3 36.1615 -14.1692 0.1418 H 1 noname 0.0658 35 H4 38.8636 -9.3220 -1.4201 H 1 noname 0.0596 36 H5 37.5495 -10.1490 -2.2862 H 1 noname 0.0596 37 H6 40.1686 -13.6151 -2.5191 H 1 noname 0.0651 38 H7 39.3525 -15.8192 -2.0751 H 1 noname 0.0630 39 H8 38.7305 -17.7462 -1.3610 H 1 noname 0.0647 40 H9 37.7264 -19.8583 -0.7369 H 1 noname 0.0661 41 H10 32.9181 -16.5521 0.5340 H 1 noname 0.0430 42 H11 31.3330 -16.9680 2.3912 H 1 noname 0.0241 43 H12 31.5660 -18.3901 1.3602 H 1 noname 0.0241 44 H13 32.3450 -18.3181 2.9532 H 1 noname 0.0241 45 H14 33.6151 -14.4279 1.0442 H 1 noname 0.0632 46 H15 34.3671 -17.4230 3.8973 H 1 noname 0.0626 47 H16 35.4241 -15.7999 5.3364 H 1 noname 0.0645 48 H17 34.3880 -12.0907 1.5003 H 1 noname 0.0630 49 H18 35.4970 -10.5216 2.9733 H 1 noname 0.0638 50 H19 36.3679 -11.2996 5.1085 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 32 1 7 3 33 1 8 4 7 1 9 4 8 1 10 5 9 2 11 5 34 1 12 6 7 1 13 6 35 1 14 6 36 1 15 8 10 2 16 8 37 1 17 9 11 1 18 9 10 1 19 10 38 1 20 11 12 2 21 11 13 1 22 12 14 1 23 13 15 2 24 13 39 1 25 14 16 1 26 14 17 1 27 15 16 1 28 15 40 1 29 16 18 2 30 17 19 2 31 17 20 1 32 18 19 1 33 20 21 1 34 20 22 1 35 20 41 1 36 21 23 2 37 21 24 1 38 22 42 1 39 22 43 1 40 22 44 1 41 23 25 1 42 23 45 1 43 24 26 2 44 24 46 1 45 25 27 1 46 25 28 2 47 26 27 1 48 26 47 1 49 27 29 2 50 28 30 1 51 28 48 1 52 29 31 1 53 30 31 2 54 30 49 1 55 31 50 1 @SUBSTRUCTURE 1 noname 1