@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447629 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 22.9669 -26.0685 6.9247 S 1 noname -0.0949 2 O1 24.0219 -25.9224 8.1047 O.2 1 noname -0.1950 3 O2 21.3949 -26.0564 7.1637 O.2 1 noname -0.1950 4 N1 23.3649 -24.7344 5.9737 N.3 1 noname 0.0958 5 C1 23.4328 -27.4984 6.0537 C.2 1 noname 0.0228 6 C2 22.8468 -24.4684 4.7528 C.2 1 noname 0.0433 7 C3 24.7168 -27.5874 5.4898 C.2 1 noname 0.0236 8 C4 22.5318 -28.5654 5.8958 C.2 1 noname 0.0236 9 C5 23.3758 -23.3943 4.0138 C.2 1 noname 0.0743 10 C6 21.8068 -25.2243 4.1798 C.2 1 noname 0.0050 11 C7 25.0937 -28.7333 4.7709 C.2 1 noname -0.0016 12 C8 22.9127 -29.7123 5.1779 C.2 1 noname -0.0016 13 O3 24.3817 -22.6473 4.5518 O.3 1 noname -0.2392 14 N2 22.8797 -23.1233 2.7788 N.2 1 noname -0.2206 15 C9 21.3097 -24.9273 2.8948 C.2 1 noname -0.0147 16 C10 24.2017 -29.8162 4.6049 C.2 1 noname 0.0192 17 C11 24.9387 -21.5612 3.8099 C.3 1 noname 0.0441 18 C12 21.8847 -23.8412 2.2039 C.2 1 noname 0.0113 19 C13 20.2647 -25.6972 2.3229 C.2 1 noname 0.0473 20 C14 24.6446 -31.0162 3.8470 C.3 1 noname 0.4161 21 C15 20.3706 -27.0972 2.1309 C.2 1 noname 0.1038 22 C16 19.0737 -25.0712 1.9419 C.2 1 noname 0.0052 23 F1 23.6926 -32.0051 3.7560 F 1 noname -0.1661 24 F2 24.9866 -30.6681 2.5620 F 1 noname -0.1661 25 F3 25.7446 -31.5761 4.4520 F 1 noname -0.1661 26 O4 21.4306 -27.6611 2.4910 O.2 1 noname -0.2739 27 N3 19.3456 -27.8371 1.5570 N.3 1 noname -0.1243 28 C17 17.9956 -25.7961 1.3860 C.2 1 noname -0.0302 29 C18 18.1425 -27.2051 1.2040 C.2 1 noname 0.0014 30 C19 19.5775 -29.2621 1.3630 C.3 1 noname 0.0225 31 C20 16.7786 -25.1601 1.0221 C.2 1 noname 0.0111 32 C21 17.0285 -27.9121 0.6851 C.2 1 noname -0.0224 33 C22 20.8625 -29.6300 0.5811 C.3 1 noname -0.0366 34 C23 19.6455 -30.0460 2.6871 C.3 1 noname -0.0366 35 N4 15.7695 -25.9070 0.5181 N.2 1 noname -0.2780 36 C24 16.4666 -23.7251 1.1441 C.3 1 noname 0.0360 37 C25 15.8505 -27.2390 0.3412 C.2 1 noname 0.0258 38 C26 21.6475 -30.5870 1.4871 C.3 1 noname -0.0517 39 C27 20.5854 -31.2150 2.3891 C.3 1 noname -0.0517 40 N5 14.7954 -27.8990 -0.1547 N.3 1 noname -0.1187 41 H1 24.0488 -24.1354 6.3128 H 1 noname 0.1507 42 H2 25.3747 -26.8153 5.5988 H 1 noname 0.0639 43 H3 21.5978 -28.5063 6.3009 H 1 noname 0.0639 44 H4 21.4057 -26.0042 4.6998 H 1 noname 0.0648 45 H5 26.0286 -28.7792 4.3629 H 1 noname 0.0629 46 H6 22.2407 -30.4723 5.0749 H 1 noname 0.0629 47 H7 25.7136 -21.0831 4.4099 H 1 noname 0.0535 48 H8 25.3836 -21.9282 2.8830 H 1 noname 0.0535 49 H9 24.1656 -20.8262 3.5780 H 1 noname 0.0535 50 H10 21.5587 -23.5852 1.2710 H 1 noname 0.0846 51 H11 18.9906 -24.0671 2.0910 H 1 noname 0.0638 52 H12 18.7915 -29.7390 0.7890 H 1 noname 0.0476 53 H13 17.0425 -28.9190 0.5581 H 1 noname 0.0673 54 H14 20.5904 -30.1530 -0.3368 H 1 noname 0.0283 55 H15 21.4664 -28.7590 0.3261 H 1 noname 0.0283 56 H16 20.0694 -29.4400 3.4891 H 1 noname 0.0283 57 H17 18.6584 -30.4060 2.9811 H 1 noname 0.0283 58 H18 15.6245 -23.6050 1.8262 H 1 noname 0.0296 59 H19 16.1785 -23.3420 0.1642 H 1 noname 0.0296 60 H20 17.2955 -23.1280 1.5131 H 1 noname 0.0296 61 H21 22.3534 -30.0199 2.0962 H 1 noname 0.0267 62 H22 22.1754 -31.3449 0.9082 H 1 noname 0.0267 63 H23 20.0504 -31.9949 1.8462 H 1 noname 0.0267 64 H24 21.0204 -31.6199 3.3032 H 1 noname 0.0267 65 H25 13.9904 -27.4119 -0.3877 H 1 noname 0.1257 66 H26 14.8354 -28.8599 -0.2797 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 41 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 42 1 13 8 12 2 14 8 43 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 44 1 19 11 16 2 20 11 45 1 21 12 16 1 22 12 46 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 20 1 28 17 47 1 29 17 48 1 30 17 49 1 31 18 50 1 32 19 21 1 33 19 22 2 34 20 23 1 35 20 24 1 36 20 25 1 37 21 26 2 38 21 27 1 39 22 28 1 40 22 51 1 41 27 29 1 42 27 30 1 43 28 31 1 44 28 29 2 45 29 32 1 46 30 33 1 47 30 34 1 48 30 52 1 49 31 35 2 50 31 36 1 51 32 37 2 52 32 53 1 53 33 38 1 54 33 54 1 55 33 55 1 56 34 39 1 57 34 56 1 58 34 57 1 59 35 37 1 60 36 58 1 61 36 59 1 62 36 60 1 63 37 40 1 64 38 39 1 65 38 61 1 66 38 62 1 67 39 63 1 68 39 64 1 69 40 65 1 70 40 66 1 @SUBSTRUCTURE 1 noname 1