@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444073 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 19.9012 -19.7157 4.9506 S 1 noname -0.1059 2 O1 20.2341 -18.3467 4.2117 O.2 1 noname -0.1958 3 O2 20.9980 -20.8356 5.2137 O.2 1 noname -0.1958 4 N1 19.2022 -19.3247 6.4376 N.3 1 noname 0.0122 5 C1 18.5822 -20.4356 4.0817 C.2 1 noname 0.0497 6 C2 18.6112 -18.0537 6.6666 C.3 1 noname 0.0401 7 C3 19.2311 -20.2396 7.5235 C.3 1 noname 0.0401 8 C4 17.5892 -19.6316 3.5098 C.2 1 noname 0.0716 9 C5 18.4682 -21.8265 3.9428 C.2 1 noname 0.0358 10 C6 19.3231 -17.3907 7.8556 C.3 1 noname 0.0609 11 C7 19.9430 -19.5686 8.7085 C.3 1 noname 0.0609 12 N2 16.5643 -20.2136 2.8419 N.2 1 noname -0.2207 13 C8 17.3892 -22.3874 3.2409 C.2 1 noname 0.0095 14 O3 19.3471 -18.2946 8.9616 O.3 1 noname -0.3785 15 C9 16.3982 -21.5544 2.6660 C.2 1 noname 0.0451 16 C10 15.2702 -22.0433 1.9271 C.2 1 noname -0.0149 17 C11 14.2692 -21.2013 1.3701 C.2 1 noname 0.0590 18 C12 15.0752 -23.4252 1.6921 C.2 1 noname 0.0299 19 N3 13.2382 -21.7352 0.6712 N.2 1 noname -0.2435 20 N4 14.2672 -19.8513 1.5052 N.3 1 noname -0.0976 21 N5 14.0232 -23.8921 0.9812 N.2 1 noname -0.2668 22 C13 13.0992 -23.0601 0.4633 C.2 1 noname 0.0866 23 C14 13.2722 -18.9903 0.9633 C.3 1 noname 0.0129 24 N6 12.0702 -23.5561 -0.2485 N.3 1 noname -0.0691 25 C15 13.3901 -18.8883 -0.5705 C.3 1 noname -0.0349 26 C16 13.4501 -17.5944 1.5843 C.3 1 noname -0.0349 27 C17 11.0762 -22.7251 -0.8275 C.3 1 noname 0.0029 28 C18 12.3341 -17.9193 -1.1244 C.3 1 noname -0.0255 29 C19 12.3941 -16.6224 1.0354 C.3 1 noname -0.0255 30 C20 10.0562 -23.5820 -1.5884 C.3 1 noname -0.0404 31 C21 12.4951 -16.5284 -0.4944 C.3 1 noname 0.0542 32 C22 8.9772 -22.6880 -2.2183 C.3 1 noname -0.0549 33 O4 11.4741 -15.6704 -0.9823 O.3 1 noname -0.3930 34 C23 7.9502 -23.5349 -2.9802 C.3 1 noname -0.0653 35 H1 17.5562 -18.1876 6.9087 H 1 noname 0.0469 36 H2 18.6941 -17.4167 5.7877 H 1 noname 0.0469 37 H3 18.2091 -20.4875 7.8106 H 1 noname 0.0469 38 H4 19.7550 -21.1545 7.2496 H 1 noname 0.0469 39 H5 17.6362 -18.6156 3.5949 H 1 noname 0.0856 40 H6 19.1751 -22.4364 4.3548 H 1 noname 0.0640 41 H7 20.3440 -17.1347 7.5717 H 1 noname 0.0580 42 H8 18.7921 -16.4817 8.1407 H 1 noname 0.0580 43 H9 20.9999 -19.4375 8.4726 H 1 noname 0.0580 44 H10 19.8500 -20.1975 9.5945 H 1 noname 0.0580 45 H11 17.3452 -23.4023 3.1629 H 1 noname 0.0646 46 H12 15.7321 -24.1171 2.0492 H 1 noname 0.0848 47 H13 14.9691 -19.4413 2.0292 H 1 noname 0.1299 48 H14 12.2801 -19.3623 1.2303 H 1 noname 0.0468 49 H15 12.0142 -24.5150 -0.3715 H 1 noname 0.1312 50 H16 14.3850 -18.5293 -0.8364 H 1 noname 0.0283 51 H17 13.2361 -19.8672 -1.0234 H 1 noname 0.0283 52 H18 14.4460 -17.2134 1.3524 H 1 noname 0.0283 53 H19 13.3400 -17.6633 2.6673 H 1 noname 0.0283 54 H20 11.5431 -22.0231 -1.5224 H 1 noname 0.0433 55 H21 10.5622 -22.1650 -0.0435 H 1 noname 0.0433 56 H22 12.4501 -17.8413 -2.2053 H 1 noname 0.0293 57 H23 11.3381 -18.3062 -0.9024 H 1 noname 0.0293 58 H24 11.3991 -16.9753 1.3124 H 1 noname 0.0293 59 H25 12.5540 -15.6354 1.4694 H 1 noname 0.0293 60 H26 9.5862 -24.2829 -0.8974 H 1 noname 0.0279 61 H27 10.5671 -24.1399 -2.3743 H 1 noname 0.0279 62 H28 13.4680 -16.1173 -0.7684 H 1 noname 0.0600 63 H29 9.4452 -21.9870 -2.9102 H 1 noname 0.0264 64 H30 8.4662 -22.1280 -1.4343 H 1 noname 0.0264 65 H31 11.5130 -14.7554 -0.6343 H 1 noname 0.2104 66 H32 8.4482 -24.0938 -3.7721 H 1 noname 0.0230 67 H33 7.4642 -24.2298 -2.2952 H 1 noname 0.0230 68 H34 7.1982 -22.8809 -3.4211 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 35 1 11 6 36 1 12 7 11 1 13 7 37 1 14 7 38 1 15 8 12 1 16 8 39 1 17 9 13 2 18 9 40 1 19 10 14 1 20 10 41 1 21 10 42 1 22 11 14 1 23 11 43 1 24 11 44 1 25 12 15 2 26 13 15 1 27 13 45 1 28 15 16 1 29 16 17 2 30 16 18 1 31 17 19 1 32 17 20 1 33 18 21 2 34 18 46 1 35 19 22 2 36 20 23 1 37 20 47 1 38 21 22 1 39 22 24 1 40 23 25 1 41 23 26 1 42 23 48 1 43 24 27 1 44 24 49 1 45 25 28 1 46 25 50 1 47 25 51 1 48 26 29 1 49 26 52 1 50 26 53 1 51 27 30 1 52 27 54 1 53 27 55 1 54 28 31 1 55 28 56 1 56 28 57 1 57 29 31 1 58 29 58 1 59 29 59 1 60 30 32 1 61 30 60 1 62 30 61 1 63 31 33 1 64 31 62 1 65 32 34 1 66 32 63 1 67 32 64 1 68 33 65 1 69 34 66 1 70 34 67 1 71 34 68 1 @SUBSTRUCTURE 1 noname 1