@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446313 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 12.0820 -15.3865 3.8979 O.3 1 noname -0.3730 2 C1 13.3569 -15.9264 3.5529 C.3 1 noname 0.0939 3 C2 12.1050 -14.2795 4.7949 C.3 1 noname 0.0597 4 C3 14.2419 -14.8084 2.9720 C.3 1 noname 0.0240 5 C4 13.1799 -17.0664 2.5420 C.3 1 noname 0.0810 6 C5 12.9859 -13.1675 4.2070 C.3 1 noname 0.0189 7 N1 14.3308 -13.6924 3.9270 N.3 1 noname -0.3117 8 O2 12.5358 -16.5744 1.3620 O.3 1 noname -0.2624 9 C6 12.3318 -17.4343 0.3281 C.2 1 noname 0.0398 10 C7 11.3868 -18.4782 0.4022 C.2 1 noname 0.0292 11 C8 13.0848 -17.2603 -0.8457 C.2 1 noname -0.0181 12 N2 10.6208 -18.6502 1.5102 N.2 1 noname -0.2198 13 C9 11.2227 -19.3652 -0.6907 C.2 1 noname 0.0234 14 C10 12.9187 -18.1342 -1.9337 C.2 1 noname -0.0463 15 C11 9.6977 -19.6331 1.6682 C.2 1 noname 0.0109 16 C12 10.2827 -20.4042 -0.5707 C.2 1 noname -0.0328 17 C13 11.9947 -19.1892 -1.8556 C.2 1 noname -0.0455 18 C14 8.9547 -19.7131 2.8772 C.2 1 noname -0.0584 19 C15 9.5257 -20.5451 0.6023 C.2 1 noname -0.0120 20 N3 8.9647 -18.8811 3.9453 N.3 1 noname -0.1051 21 C16 8.0367 -20.7161 3.2043 C.2 1 noname 0.0334 22 C17 8.1006 -19.3800 4.8593 C.2 1 noname 0.0129 23 C18 9.6526 -17.7251 4.1753 C.2 1 noname -0.0634 24 N4 7.5217 -20.5050 4.4233 N.2 1 noname -0.2185 25 C19 7.8796 -18.7480 6.0903 C.2 1 noname 0.0276 26 C20 9.4715 -17.0440 5.3923 C.2 1 noname -0.0170 27 C21 8.5836 -17.5550 6.3583 C.2 1 noname 0.0526 28 O3 8.4495 -16.8460 7.5173 O.3 1 noname -0.2656 29 C22 7.6525 -17.3089 8.6123 C.3 1 noname 0.0768 30 C23 7.7205 -16.2869 9.7503 C.3 1 noname 0.0703 31 O4 6.9534 -16.7628 10.8534 O.3 1 noname -0.3821 32 C24 6.9094 -15.9298 12.0084 C.3 1 noname 0.0357 33 H1 13.8309 -16.3234 4.4509 H 1 noname 0.0641 34 H2 11.0909 -13.9074 4.9379 H 1 noname 0.0579 35 H3 12.5109 -14.5964 5.7559 H 1 noname 0.0579 36 H4 13.8169 -14.4524 2.0330 H 1 noname 0.0455 37 H5 15.2418 -15.1984 2.7830 H 1 noname 0.0455 38 H6 12.5799 -17.8513 3.0060 H 1 noname 0.0599 39 H7 14.1618 -17.4713 2.2910 H 1 noname 0.0599 40 H8 13.0599 -12.3484 4.9230 H 1 noname 0.0451 41 H9 12.5348 -12.7944 3.2860 H 1 noname 0.0451 42 H10 14.8568 -12.9453 3.4681 H 1 noname 0.1224 43 H11 13.7607 -16.4983 -0.9067 H 1 noname 0.0650 44 H12 13.4737 -18.0042 -2.7796 H 1 noname 0.0623 45 H13 10.1417 -21.0631 -1.3386 H 1 noname 0.0630 46 H14 11.8866 -19.8211 -2.6516 H 1 noname 0.0629 47 H15 8.8497 -21.3060 0.6623 H 1 noname 0.0646 48 H16 7.7896 -21.5090 2.6133 H 1 noname 0.0861 49 H17 10.2905 -17.3360 3.4823 H 1 noname 0.0797 50 H18 7.2236 -19.1420 6.7633 H 1 noname 0.0687 51 H19 9.9835 -16.1800 5.5733 H 1 noname 0.0663 52 H20 6.6115 -17.4219 8.3013 H 1 noname 0.0596 53 H21 8.0314 -18.2668 8.9724 H 1 noname 0.0596 54 H22 8.7594 -16.1528 10.0534 H 1 noname 0.0590 55 H23 7.3184 -15.3339 9.4024 H 1 noname 0.0590 56 H24 6.3053 -16.4148 12.7744 H 1 noname 0.0529 57 H25 7.9183 -15.7738 12.3924 H 1 noname 0.0529 58 H26 6.4623 -14.9678 11.7554 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 33 1 6 3 6 1 7 3 34 1 8 3 35 1 9 4 7 1 10 4 36 1 11 4 37 1 12 5 8 1 13 5 38 1 14 5 39 1 15 6 7 1 16 6 40 1 17 6 41 1 18 7 42 1 19 8 9 1 20 9 10 1 21 9 11 2 22 10 12 2 23 10 13 1 24 11 14 1 25 11 43 1 26 12 15 1 27 13 16 2 28 13 17 1 29 14 17 2 30 14 44 1 31 15 18 1 32 15 19 2 33 16 19 1 34 16 45 1 35 17 46 1 36 18 20 1 37 18 21 2 38 19 47 1 39 20 22 1 40 20 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 24 2 45 23 26 2 46 23 49 1 47 25 27 2 48 25 50 1 49 26 27 1 50 26 51 1 51 27 28 1 52 28 29 1 53 29 30 1 54 29 52 1 55 29 53 1 56 30 31 1 57 30 54 1 58 30 55 1 59 31 32 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1