@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444080 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 8.5969 -4.9710 0.4512 O.3 1 noname -0.3930 2 C1 9.5368 -5.8580 1.0392 C.3 1 noname 0.0542 3 C2 10.8548 -5.7950 0.2542 C.3 1 noname -0.0255 4 C3 8.9718 -7.2870 1.0173 C.3 1 noname -0.0255 5 C4 11.8728 -6.7859 0.8373 C.3 1 noname -0.0349 6 C5 9.9928 -8.2770 1.5983 C.3 1 noname -0.0349 7 C6 11.3137 -8.2190 0.8034 C.3 1 noname 0.0129 8 N1 12.2907 -9.0889 1.3614 N.3 1 noname -0.0979 9 C7 12.2477 -10.4430 1.2855 C.2 1 noname 0.0549 10 N2 11.2006 -10.9769 0.6105 N.2 1 noname -0.2439 11 C8 13.2377 -11.2870 1.8586 C.2 1 noname -0.0155 12 C9 11.0345 -12.3049 0.4465 C.2 1 noname 0.0827 13 C10 14.3687 -10.8009 2.5946 C.2 1 noname -0.0147 14 C11 13.0236 -12.6710 1.6536 C.2 1 noname 0.0255 15 N3 11.9535 -13.1379 0.9716 N.2 1 noname -0.2673 16 N4 9.9815 -12.8119 -0.2203 N.3 1 noname -0.0694 17 N5 14.5216 -9.4628 2.7997 N.2 1 noname -0.2445 18 C12 15.3697 -11.6359 3.1487 C.2 1 noname -0.0158 19 C13 8.9744 -11.9948 -0.7953 C.3 1 noname 0.0029 20 C14 15.5406 -8.8848 3.4817 C.2 1 noname -0.0076 21 C15 16.4436 -11.0798 3.8618 C.2 1 noname -0.0423 22 C16 7.9214 -12.8828 -1.4723 C.3 1 noname -0.0404 23 C17 16.5446 -9.6897 4.0418 C.2 1 noname 0.0004 24 C18 6.8203 -12.0197 -2.1072 C.3 1 noname -0.0549 25 N6 17.5806 -9.1437 4.7338 N.3 1 noname -0.1244 26 C19 5.7632 -12.9057 -2.7782 C.3 1 noname -0.0653 27 C20 18.4305 -8.1546 4.1549 C.3 1 noname 0.0160 28 C21 17.9045 -9.5616 6.0599 C.3 1 noname 0.0160 29 C22 19.8815 -8.6606 4.1879 C.3 1 noname 0.0112 30 C23 19.3536 -10.0726 6.0820 C.3 1 noname 0.0112 31 N7 20.2625 -9.0296 5.5670 N.3 1 noname -0.3037 32 C24 21.6505 -9.5216 5.5880 C.3 1 noname -0.0132 33 H1 7.7268 -4.9470 0.9022 H 1 noname 0.2104 34 H2 9.7148 -5.5540 2.0713 H 1 noname 0.0600 35 H3 11.2618 -4.7849 0.3143 H 1 noname 0.0293 36 H4 10.6678 -6.0409 -0.7916 H 1 noname 0.0293 37 H5 8.0587 -7.3230 1.6133 H 1 noname 0.0293 38 H6 8.7377 -7.5700 -0.0096 H 1 noname 0.0293 39 H7 12.1008 -6.5049 1.8674 H 1 noname 0.0283 40 H8 12.7888 -6.7419 0.2473 H 1 noname 0.0283 41 H9 10.1847 -8.0269 2.6424 H 1 noname 0.0283 42 H10 9.5707 -9.2800 1.5473 H 1 noname 0.0283 43 H11 11.1267 -8.4929 -0.2375 H 1 noname 0.0468 44 H12 13.0457 -8.6779 1.8035 H 1 noname 0.1299 45 H13 13.6716 -13.3639 2.0227 H 1 noname 0.0848 46 H14 9.9114 -13.7749 -0.3063 H 1 noname 0.1312 47 H15 15.3386 -12.6489 3.0438 H 1 noname 0.0646 48 H16 9.4184 -11.3307 -1.5393 H 1 noname 0.0433 49 H17 8.4954 -11.3967 -0.0172 H 1 noname 0.0433 50 H18 15.5716 -7.8707 3.5868 H 1 noname 0.0856 51 H19 17.1586 -11.6948 4.2518 H 1 noname 0.0640 52 H20 7.4763 -13.5448 -0.7292 H 1 noname 0.0279 53 H21 8.3993 -13.4827 -2.2472 H 1 noname 0.0279 54 H22 7.2613 -11.3606 -2.8562 H 1 noname 0.0264 55 H23 6.3412 -11.4146 -1.3362 H 1 noname 0.0264 56 H24 5.3082 -13.5626 -2.0362 H 1 noname 0.0230 57 H25 6.2292 -13.5086 -3.5582 H 1 noname 0.0230 58 H26 4.9911 -12.2766 -3.2222 H 1 noname 0.0230 59 H27 18.3605 -7.2356 4.7380 H 1 noname 0.0448 60 H28 18.1595 -7.9335 3.1199 H 1 noname 0.0448 61 H29 17.8205 -8.7066 6.7319 H 1 noname 0.0448 62 H30 17.2405 -10.3506 6.4190 H 1 noname 0.0448 63 H31 19.9715 -9.5256 3.5279 H 1 noname 0.0443 64 H32 20.5375 -7.8685 3.8259 H 1 noname 0.0443 65 H33 19.4255 -10.9736 5.4690 H 1 noname 0.0443 66 H34 19.6225 -10.3196 7.1090 H 1 noname 0.0443 67 H35 21.9324 -9.7825 6.6081 H 1 noname 0.0394 68 H36 21.7524 -10.4025 4.9521 H 1 noname 0.0394 69 H37 22.3224 -8.7415 5.2291 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 4 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 7 1 13 5 39 1 14 5 40 1 15 6 7 1 16 6 41 1 17 6 42 1 18 7 8 1 19 7 43 1 20 8 9 1 21 8 44 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 45 1 33 16 19 1 34 16 46 1 35 17 20 1 36 18 21 2 37 18 47 1 38 19 22 1 39 19 48 1 40 19 49 1 41 20 23 2 42 20 50 1 43 21 23 1 44 21 51 1 45 22 24 1 46 22 52 1 47 22 53 1 48 23 25 1 49 24 26 1 50 24 54 1 51 24 55 1 52 25 27 1 53 25 28 1 54 26 56 1 55 26 57 1 56 26 58 1 57 27 29 1 58 27 59 1 59 27 60 1 60 28 30 1 61 28 61 1 62 28 62 1 63 29 31 1 64 29 63 1 65 29 64 1 66 30 31 1 67 30 65 1 68 30 66 1 69 31 32 1 70 32 67 1 71 32 68 1 72 32 69 1 @SUBSTRUCTURE 1 noname 1