@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439908 73 79 1 SMALL USER_CHARGES @ATOM 1 S1 4.7238 -6.3316 -5.4381 S.3 1 noname -0.1999 2 C1 5.9597 -5.2426 -4.8931 C.2 1 noname 0.0381 3 C2 3.5578 -5.2775 -4.7181 C.2 1 noname 0.0197 4 C3 7.3406 -5.4615 -5.0960 C.2 1 noname 0.0010 5 C4 5.4856 -4.0976 -4.2291 C.2 1 noname 0.0190 6 C5 4.0897 -4.1256 -4.1211 C.2 1 noname 0.0012 7 C6 2.1778 -5.5305 -4.7121 C.2 1 noname -0.0230 8 C7 7.8235 -6.6434 -5.7170 C.2 1 noname 0.0090 9 C8 8.2405 -4.4705 -4.6460 C.2 1 noname -0.0248 10 C9 6.3986 -3.1235 -3.7580 C.2 1 noname 0.0055 11 C10 3.2177 -3.1975 -3.5131 C.2 1 noname -0.0374 12 C11 1.3128 -4.6074 -4.0981 C.2 1 noname -0.0524 13 C12 7.4445 -7.9274 -5.2540 C.2 1 noname 0.0537 14 C13 8.7164 -6.5564 -6.8079 C.2 1 noname -0.0200 15 C14 7.7755 -3.3195 -3.9890 C.2 1 noname -0.0215 16 N1 5.9646 -2.0085 -3.1200 N.3 1 noname -0.1347 17 C15 1.8317 -3.4425 -3.5030 C.2 1 noname -0.0550 18 O1 6.6164 -8.0453 -4.1640 O.3 1 noname -0.1934 19 C16 7.9274 -9.0983 -5.8859 C.2 1 noname 0.0217 20 C17 9.2044 -7.7143 -7.4348 C.2 1 noname -0.0510 21 C18 6.3505 -1.6185 -1.8810 C.2 1 noname 0.1298 22 C19 6.1554 -9.2473 -3.6809 C.2 1 noname -0.0514 23 C20 7.4964 -10.3492 -5.3849 C.2 1 noname 0.0918 24 C21 8.8094 -8.9812 -6.9788 C.2 1 noname -0.0099 25 O2 7.2074 -2.2454 -1.2160 O.2 1 noname -0.2757 26 C22 5.6715 -0.4795 -1.2520 C.3 1 noname 0.0341 27 N2 5.2754 -9.2042 -2.6269 N.3 1 noname -0.1049 28 C23 6.6104 -10.4252 -4.2948 C.2 1 noname 0.0683 29 O3 7.8823 -11.4221 -5.9028 O.2 1 noname -0.2932 30 C24 4.8365 -0.9244 -0.0380 C.3 1 noname 0.0038 31 C25 4.8654 -7.9502 -2.0639 C.3 1 noname 0.0286 32 C26 4.6894 -10.3481 -1.9899 C.3 1 noname 0.0286 33 N3 3.8445 -1.9303 -0.4469 N.3 1 noname -0.3121 34 C27 5.2233 -7.9272 -0.5699 C.3 1 noname 0.0599 35 C28 5.0413 -10.3281 -0.4939 C.3 1 noname 0.0599 36 C29 3.0345 -2.3733 0.6970 C.3 1 noname 0.0207 37 O4 4.6623 -9.0721 0.0680 O.3 1 noname -0.3786 38 C30 2.1715 -3.4942 0.2840 C.2 1 noname -0.0286 39 C31 0.7685 -3.3601 0.2651 C.2 1 noname -0.0182 40 C32 2.7504 -4.7201 -0.0988 C.2 1 noname -0.0182 41 C33 -0.0205 -4.4490 -0.1408 C.2 1 noname -0.0006 42 C34 1.9204 -5.7810 -0.4918 C.2 1 noname -0.0006 43 N4 0.5743 -5.6129 -0.5027 N.2 1 noname -0.2538 44 H1 1.8057 -6.3754 -5.1480 H 1 noname 0.0637 45 H2 9.2464 -4.5894 -4.7790 H 1 noname 0.0630 46 H3 3.5676 -2.3505 -3.0710 H 1 noname 0.0629 47 H4 0.3077 -4.7824 -4.0821 H 1 noname 0.0623 48 H5 9.0133 -5.6443 -7.1608 H 1 noname 0.0630 49 H6 8.4504 -2.6225 -3.6690 H 1 noname 0.0639 50 H7 5.2576 -1.5005 -3.5450 H 1 noname 0.1371 51 H8 1.2016 -2.7765 -3.0560 H 1 noname 0.0622 52 H9 9.8463 -7.6343 -8.2228 H 1 noname 0.0623 53 H10 9.1693 -9.8162 -7.4448 H 1 noname 0.0631 54 H11 6.4184 0.2455 -0.9279 H 1 noname 0.0374 55 H12 5.0085 0.0004 -1.9729 H 1 noname 0.0374 56 H13 6.3113 -11.3421 -3.9698 H 1 noname 0.0702 57 H14 5.4974 -1.3404 0.7259 H 1 noname 0.0433 58 H15 4.3245 -0.0534 0.3729 H 1 noname 0.0433 59 H16 3.7854 -7.8522 -2.1719 H 1 noname 0.0459 60 H17 5.3323 -7.0862 -2.5389 H 1 noname 0.0459 61 H18 5.0143 -11.3001 -2.4018 H 1 noname 0.0459 62 H19 3.6054 -10.2891 -2.0929 H 1 noname 0.0459 63 H20 4.3684 -2.7462 -0.7689 H 1 noname 0.1225 64 H21 4.8253 -7.0232 -0.1099 H 1 noname 0.0580 65 H22 6.3082 -7.9381 -0.4559 H 1 noname 0.0580 66 H23 6.1153 -10.4750 -0.3699 H 1 noname 0.0580 67 H24 4.5093 -11.1290 0.0170 H 1 noname 0.0580 68 H25 3.6834 -2.7042 1.5100 H 1 noname 0.0478 69 H26 2.4354 -1.5332 1.0530 H 1 noname 0.0478 70 H27 0.3264 -2.4821 0.5371 H 1 noname 0.0642 71 H28 3.7643 -4.8380 -0.0928 H 1 noname 0.0642 72 H29 -1.0365 -4.3660 -0.1637 H 1 noname 0.0839 73 H30 2.3243 -6.6749 -0.7697 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 30 58 1 53 31 34 1 54 31 59 1 55 31 60 1 56 32 35 1 57 32 61 1 58 32 62 1 59 33 36 1 60 33 63 1 61 34 37 1 62 34 64 1 63 34 65 1 64 35 37 1 65 35 66 1 66 35 67 1 67 36 38 1 68 36 68 1 69 36 69 1 70 38 39 2 71 38 40 1 72 39 41 1 73 39 70 1 74 40 42 2 75 40 71 1 76 41 43 2 77 41 72 1 78 42 43 1 79 42 73 1 @SUBSTRUCTURE 1 noname 1