@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439926 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 8.8117 -5.4786 0.6276 S.3 1 noname -0.1999 2 C1 7.0836 -5.4786 0.7887 C.2 1 noname 0.0381 3 C2 8.6957 -3.8545 0.0436 C.2 1 noname 0.0197 4 C3 6.3415 -6.5976 1.2268 C.2 1 noname 0.0010 5 C4 6.4565 -4.2655 0.4507 C.2 1 noname 0.0190 6 C5 7.3985 -3.3274 0.0107 C.2 1 noname 0.0012 7 C6 9.8017 -3.0974 -0.3752 C.2 1 noname -0.0230 8 C7 6.9585 -7.8456 1.4989 C.2 1 noname 0.0090 9 C8 4.9434 -6.4525 1.3608 C.2 1 noname -0.0248 10 C9 5.0524 -4.1344 0.5758 C.2 1 noname 0.0055 11 C10 7.2015 -2.0033 -0.4362 C.2 1 noname -0.0374 12 C11 9.5996 -1.7862 -0.8382 C.2 1 noname -0.0524 13 C12 7.7735 -8.4936 0.5379 C.2 1 noname 0.0537 14 C13 6.7264 -8.4896 2.7360 C.2 1 noname -0.0200 15 C14 4.3093 -5.2414 1.0369 C.2 1 noname -0.0215 16 N1 4.4143 -3.0003 0.1948 N.3 1 noname -0.1347 17 C15 8.3025 -1.2402 -0.8662 C.2 1 noname -0.0550 18 O1 8.0024 -7.9045 -0.6851 O.3 1 noname -0.1934 19 C16 8.3395 -9.7616 0.8099 C.2 1 noname 0.0217 20 C17 7.2984 -9.7406 3.0141 C.2 1 noname -0.0510 21 C18 3.4742 -2.3242 0.8999 C.2 1 noname 0.1298 22 C19 8.8024 -8.4555 -1.6601 C.2 1 noname -0.0514 23 C20 9.1254 -10.3706 -0.1970 C.2 1 noname 0.0918 24 C21 8.1024 -10.3756 2.0571 C.2 1 noname -0.0099 25 O2 3.1051 -2.6812 2.0420 O.2 1 noname -0.2757 26 C22 2.8951 -1.1111 0.3089 C.3 1 noname 0.0343 27 N2 9.0264 -7.7134 -2.7941 N.3 1 noname -0.1049 28 C23 9.3574 -9.7225 -1.4220 C.2 1 noname 0.0683 29 O3 9.6434 -11.4977 -0.0219 O.2 1 noname -0.2932 30 C24 2.0560 -1.4101 -0.9521 C.3 1 noname 0.0062 31 C25 9.7944 -8.1414 -3.9281 C.3 1 noname 0.0286 32 C26 8.5353 -6.3712 -2.9070 C.3 1 noname 0.0286 33 N3 2.7590 -2.2451 -1.9521 N.3 1 noname -0.3045 34 C27 10.9964 -7.2003 -4.1020 C.3 1 noname 0.0599 35 C28 9.7413 -5.4291 -3.0500 C.3 1 noname 0.0599 36 C29 3.8710 -1.5190 -2.6021 C.3 1 noname 0.0107 37 C30 1.7989 -2.7380 -2.9571 C.3 1 noname -0.0133 38 O4 10.5413 -5.8491 -4.1539 O.3 1 noname -0.3786 39 C31 4.8260 -2.5090 -3.2911 C.3 1 noname 0.0104 40 N4 6.1681 -1.9209 -3.4770 N.3 1 noname -0.3080 41 C32 7.1041 -2.9609 -3.9360 C.3 1 noname -0.0136 42 C33 6.1450 -0.8118 -4.4480 C.3 1 noname -0.0136 43 H1 10.7397 -3.4983 -0.3492 H 1 noname 0.0637 44 H2 4.3703 -7.2385 1.6719 H 1 noname 0.0630 45 H3 6.2734 -1.5862 -0.4661 H 1 noname 0.0629 46 H4 10.3946 -1.2281 -1.1522 H 1 noname 0.0623 47 H5 6.1414 -8.0466 3.4471 H 1 noname 0.0630 48 H6 3.2942 -5.1753 1.1209 H 1 noname 0.0639 49 H7 4.6663 -2.6252 -0.6621 H 1 noname 0.1371 50 H8 8.1604 -0.2881 -1.2031 H 1 noname 0.0622 51 H9 7.1244 -10.1916 3.9132 H 1 noname 0.0623 52 H10 8.5094 -11.2876 2.2701 H 1 noname 0.0631 53 H11 3.6971 -0.4150 0.0679 H 1 noname 0.0374 54 H12 2.2440 -0.6330 1.0419 H 1 noname 0.0374 55 H13 9.9494 -10.1795 -2.1120 H 1 noname 0.0702 56 H14 1.7539 -0.4660 -1.4091 H 1 noname 0.0435 57 H15 1.1549 -1.9330 -0.6260 H 1 noname 0.0435 58 H16 9.1683 -8.0744 -4.8190 H 1 noname 0.0459 59 H17 10.1603 -9.1624 -3.8580 H 1 noname 0.0459 60 H18 7.9442 -6.0522 -2.0479 H 1 noname 0.0459 61 H19 7.9112 -6.2892 -3.7980 H 1 noname 0.0459 62 H20 11.5194 -7.4432 -5.0270 H 1 noname 0.0580 63 H21 11.6804 -7.3242 -3.2609 H 1 noname 0.0580 64 H22 9.3983 -4.4090 -3.2180 H 1 noname 0.0580 65 H23 10.3353 -5.4591 -2.1359 H 1 noname 0.0580 66 H24 3.4859 -0.8049 -3.3311 H 1 noname 0.0443 67 H25 4.4460 -0.9739 -1.8560 H 1 noname 0.0443 68 H26 2.2979 -3.4060 -3.6591 H 1 noname 0.0394 69 H27 1.0028 -3.2970 -2.4630 H 1 noname 0.0394 70 H28 1.3608 -1.9029 -3.5070 H 1 noname 0.0394 71 H29 4.9160 -3.3910 -2.6540 H 1 noname 0.0443 72 H30 4.4090 -2.8130 -4.2521 H 1 noname 0.0443 73 H31 8.1051 -2.5368 -4.0309 H 1 noname 0.0394 74 H32 7.1371 -3.7709 -3.2059 H 1 noname 0.0394 75 H33 6.7890 -3.3609 -4.9010 H 1 noname 0.0394 76 H34 7.1561 -0.4267 -4.5870 H 1 noname 0.0394 77 H35 5.7580 -1.1518 -5.4090 H 1 noname 0.0394 78 H36 5.5200 -0.0017 -4.0729 H 1 noname 0.0394 @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 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 16 49 1 31 17 50 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 51 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 52 1 44 26 30 1 45 26 53 1 46 26 54 1 47 27 31 1 48 27 32 1 49 28 55 1 50 30 33 1 51 30 56 1 52 30 57 1 53 31 34 1 54 31 58 1 55 31 59 1 56 32 35 1 57 32 60 1 58 32 61 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 62 1 63 34 63 1 64 35 38 1 65 35 64 1 66 35 65 1 67 36 39 1 68 36 66 1 69 36 67 1 70 37 68 1 71 37 69 1 72 37 70 1 73 39 40 1 74 39 71 1 75 39 72 1 76 40 41 1 77 40 42 1 78 41 73 1 79 41 74 1 80 41 75 1 81 42 76 1 82 42 77 1 83 42 78 1 @SUBSTRUCTURE 1 noname 1