@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439790 73 77 1 SMALL USER_CHARGES @ATOM 1 S1 10.9215 -11.1889 4.8734 S.2 1 noname -0.0970 2 C1 12.0844 -11.5138 3.6335 C.2 1 noname 0.0309 3 N1 12.9443 -10.5238 3.3176 N.3 1 noname 0.0386 4 N2 12.1294 -12.6918 2.9645 N.3 1 noname -0.1650 5 N3 13.8113 -10.6528 2.4066 N.2 1 noname -0.2675 6 C2 11.3154 -13.7607 3.1506 C.2 1 noname -0.0147 7 C3 14.6212 -9.7138 2.0967 C.2 1 noname 0.0583 8 C4 10.9133 -14.2296 4.4196 C.2 1 noname 0.0236 9 C5 10.9073 -14.4647 2.0027 C.2 1 noname -0.0305 10 C6 15.5441 -9.8987 1.1038 C.2 1 noname 0.0597 11 C7 10.0983 -15.3706 4.5337 C.2 1 noname 0.0611 12 C8 10.0973 -15.6056 2.1147 C.2 1 noname -0.0018 13 O1 15.6771 -11.0217 0.3548 O.3 1 noname -0.3570 14 C9 16.4951 -8.9677 0.6988 C.2 1 noname 0.0143 15 F1 9.7343 -15.7805 5.7167 F 1 noname -0.1536 16 C10 9.6933 -16.0755 3.3827 C.2 1 noname 0.0489 17 C11 16.6970 -10.8196 -0.5140 C.2 1 noname 0.0402 18 C12 17.2240 -9.5496 -0.3240 C.2 1 noname 0.0029 19 O2 8.8913 -17.1754 3.5268 O.3 1 noname -0.1904 20 C13 9.1382 -18.3333 2.8438 C.2 1 noname 0.0164 21 C14 8.3212 -18.7213 1.7609 C.2 1 noname 0.0037 22 C15 10.2062 -19.1553 3.2479 C.2 1 noname -0.0059 23 C16 8.6161 -19.9412 1.0990 C.2 1 noname 0.0407 24 C17 7.2422 -17.9353 1.3100 C.2 1 noname 0.0234 25 C18 10.4521 -20.3522 2.5589 C.2 1 noname -0.0051 26 N4 9.6581 -20.7022 1.5180 N.2 1 noname -0.2634 27 C19 7.8391 -20.3532 0.0041 C.2 1 noname 0.0346 28 C20 6.4641 -18.3402 0.2051 C.2 1 noname 0.0426 29 C21 6.7761 -19.5522 -0.4468 C.2 1 noname 0.0550 30 O3 5.4141 -17.6112 -0.2798 O.3 1 noname -0.2657 31 O4 6.0441 -19.9751 -1.5077 O.3 1 noname -0.2611 32 C22 5.0421 -16.3402 0.2612 C.3 1 noname 0.0424 33 C23 6.2330 -19.3291 -2.7696 C.3 1 noname 0.0547 34 C24 5.1220 -19.7700 -3.7345 C.3 1 noname -0.0162 35 C25 3.7729 -19.1150 -3.3835 C.3 1 noname 0.0004 36 N5 3.4119 -19.3019 -1.9625 N.3 1 noname -0.3031 37 C26 2.3419 -18.3619 -1.5704 C.3 1 noname -0.0018 38 C27 2.9919 -20.6928 -1.6944 C.3 1 noname -0.0018 39 C28 2.0568 -18.4768 -0.0654 C.3 1 noname -0.0403 40 C29 2.7518 -20.8837 -0.1904 C.3 1 noname -0.0403 41 C30 1.6618 -19.9157 0.2895 C.3 1 noname -0.0509 42 H1 12.8853 -9.6858 3.8026 H 1 noname 0.1579 43 H2 12.7773 -12.7497 2.2456 H 1 noname 0.1360 44 H3 14.5851 -8.8457 2.5777 H 1 noname 0.0881 45 H4 11.2233 -13.7496 5.2646 H 1 noname 0.0671 46 H5 11.1963 -14.1436 1.0778 H 1 noname 0.0640 47 H6 9.8013 -16.0955 1.2698 H 1 noname 0.0651 48 H7 16.6330 -8.0317 1.0828 H 1 noname 0.0651 49 H8 17.0240 -11.4956 -1.2040 H 1 noname 0.0900 50 H9 17.9980 -9.1276 -0.8360 H 1 noname 0.0644 51 H10 10.7971 -18.8843 4.0349 H 1 noname 0.0666 52 H11 7.0271 -17.0562 1.7830 H 1 noname 0.0659 53 H12 11.2251 -20.9571 2.8400 H 1 noname 0.0840 54 H13 8.0530 -21.2291 -0.4738 H 1 noname 0.0674 55 H14 5.8690 -15.6342 0.1762 H 1 noname 0.0535 56 H15 4.7520 -16.4441 1.3082 H 1 noname 0.0535 57 H16 4.1930 -15.9531 -0.3007 H 1 noname 0.0535 58 H17 6.1990 -18.2431 -2.6646 H 1 noname 0.0572 59 H18 7.2019 -19.6190 -3.1826 H 1 noname 0.0572 60 H19 5.3979 -19.4690 -4.7455 H 1 noname 0.0303 61 H20 5.0309 -20.8560 -3.7105 H 1 noname 0.0303 62 H21 3.8649 -18.0469 -3.5915 H 1 noname 0.0431 63 H22 2.9929 -19.5269 -4.0264 H 1 noname 0.0431 64 H23 1.4288 -18.5708 -2.1314 H 1 noname 0.0430 65 H24 2.6588 -17.3398 -1.7804 H 1 noname 0.0430 66 H25 2.0769 -20.9258 -2.2424 H 1 noname 0.0430 67 H26 3.7738 -21.3858 -2.0004 H 1 noname 0.0430 68 H27 2.9528 -18.2028 0.4935 H 1 noname 0.0279 69 H28 1.2468 -17.7998 0.2055 H 1 noname 0.0279 70 H29 2.4398 -21.9097 0.0025 H 1 noname 0.0279 71 H30 3.6788 -20.6847 0.3485 H 1 noname 0.0279 72 H31 1.5427 -20.0067 1.3695 H 1 noname 0.0267 73 H32 0.7178 -20.1637 -0.1953 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 42 1 6 4 6 1 7 4 43 1 8 5 7 2 9 6 8 2 10 6 9 1 11 7 10 1 12 7 44 1 13 8 11 1 14 8 45 1 15 9 12 2 16 9 46 1 17 10 13 1 18 10 14 2 19 11 15 1 20 11 16 2 21 12 16 1 22 12 47 1 23 13 17 1 24 14 18 1 25 14 48 1 26 16 19 1 27 17 18 2 28 17 49 1 29 18 50 1 30 19 20 1 31 20 21 1 32 20 22 2 33 21 23 1 34 21 24 2 35 22 25 1 36 22 51 1 37 23 26 1 38 23 27 2 39 24 28 1 40 24 52 1 41 25 26 2 42 25 53 1 43 27 29 1 44 27 54 1 45 28 30 1 46 28 29 2 47 29 31 1 48 30 32 1 49 31 33 1 50 32 55 1 51 32 56 1 52 32 57 1 53 33 34 1 54 33 58 1 55 33 59 1 56 34 35 1 57 34 60 1 58 34 61 1 59 35 36 1 60 35 62 1 61 35 63 1 62 36 37 1 63 36 38 1 64 37 39 1 65 37 64 1 66 37 65 1 67 38 40 1 68 38 66 1 69 38 67 1 70 39 41 1 71 39 68 1 72 39 69 1 73 40 41 1 74 40 70 1 75 40 71 1 76 41 72 1 77 41 73 1 @SUBSTRUCTURE 1 noname 1