@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439900 74 80 1 SMALL USER_CHARGES @ATOM 1 S1 6.2451 -6.9605 -1.7816 S.3 1 noname -0.2059 2 C1 6.1490 -5.5614 -0.7595 C.2 1 noname 0.0406 3 C2 4.6020 -6.6704 -2.2385 C.2 1 noname 0.0152 4 C3 7.2080 -5.1023 0.0555 C.2 1 noname -0.0021 5 C4 4.9149 -4.8923 -0.8004 C.2 1 noname 0.0286 6 C5 4.0159 -5.5423 -1.6494 C.2 1 noname 0.0036 7 C6 3.8759 -7.4824 -3.1245 C.2 1 noname -0.0247 8 C7 8.4310 -5.8143 0.1496 C.2 1 noname 0.0090 9 C8 7.0069 -3.9192 0.8006 C.2 1 noname -0.0198 10 C9 4.7138 -3.7292 -0.0274 C.2 1 noname 0.0295 11 C10 2.6778 -5.2103 -1.9484 C.2 1 noname -0.0413 12 C11 2.5418 -7.1534 -3.4215 C.2 1 noname -0.0572 13 C12 8.4540 -7.1853 0.5047 C.2 1 noname 0.0535 14 C13 9.6581 -5.1552 -0.0853 C.2 1 noname -0.0202 15 C14 5.7748 -3.2411 0.7597 C.2 1 noname -0.0074 16 O1 3.5257 -3.0671 -0.0543 O.3 1 noname -0.2634 17 C15 1.9447 -6.0213 -2.8364 C.2 1 noname -0.0564 18 O2 7.2779 -7.8393 0.7857 O.3 1 noname -0.1934 19 C16 9.6780 -7.8883 0.5977 C.2 1 noname 0.0217 20 C17 10.8761 -5.8482 0.0067 C.2 1 noname -0.0510 21 C18 2.7766 -2.9180 1.1567 C.3 1 noname 0.1270 22 C19 7.2048 -9.1743 1.1058 C.2 1 noname -0.0514 23 C20 9.6300 -9.2583 0.9498 C.2 1 noname 0.0918 24 C21 10.8870 -7.2102 0.3438 C.2 1 noname -0.0101 25 C22 1.5245 -2.2090 0.8657 C.2 1 noname 0.0559 26 N1 5.9527 -9.7043 1.3069 N.3 1 noname -0.1049 27 C23 8.4028 -9.8993 1.1979 C.2 1 noname 0.0683 28 O3 10.6770 -9.9383 1.0439 O.2 1 noname -0.2932 29 O4 0.4564 -2.8369 1.0468 O.2 1 noname -0.2859 30 N2 1.4925 -0.9209 0.4067 N.3 1 noname -0.0597 31 C24 5.6737 -11.0742 1.6269 C.3 1 noname 0.0286 32 C25 4.7796 -8.8872 1.1799 C.3 1 noname 0.0286 33 C26 2.6675 -0.1338 0.1928 C.3 1 noname 0.0192 34 C27 0.2614 -0.2698 0.0768 C.3 1 noname 0.0192 35 C28 4.7586 -11.6682 0.5429 C.3 1 noname 0.0599 36 C29 3.8755 -9.4731 0.0849 C.3 1 noname 0.0599 37 C30 2.7164 0.3072 -1.2792 C.3 1 noname 0.0191 38 C31 0.3054 0.1792 -1.3931 C.3 1 noname 0.0191 39 O5 3.6075 -10.8421 0.3790 O.3 1 noname -0.3786 40 N3 1.4863 0.9572 -1.6171 N.3 1 noname -0.0694 41 C32 1.4593 2.2354 -2.0991 C.2 1 noname 0.0410 42 O6 2.5253 2.8684 -2.2680 O.2 1 noname -0.2963 43 C33 0.2102 2.9244 -2.4401 C.3 1 noname 0.0097 44 H1 4.3118 -8.3034 -3.5455 H 1 noname 0.0637 45 H2 7.7509 -3.5512 1.3957 H 1 noname 0.0630 46 H3 2.2297 -4.3952 -1.5323 H 1 noname 0.0629 47 H4 2.0037 -7.7374 -4.0635 H 1 noname 0.0623 48 H5 9.6730 -4.1641 -0.3352 H 1 noname 0.0630 49 H6 5.6498 -2.3910 1.3097 H 1 noname 0.0650 50 H7 0.9756 -5.7862 -3.0554 H 1 noname 0.0622 51 H8 11.7540 -5.3612 -0.1742 H 1 noname 0.0623 52 H9 2.5476 -3.9050 1.5638 H 1 noname 0.0670 53 H10 3.3406 -2.3530 1.9008 H 1 noname 0.0670 54 H11 11.7800 -7.7032 0.4078 H 1 noname 0.0631 55 H12 8.4068 -10.8873 1.4389 H 1 noname 0.0702 56 H13 6.5587 -11.7002 1.7030 H 1 noname 0.0459 57 H14 5.1506 -11.1122 2.5830 H 1 noname 0.0459 58 H15 4.2366 -8.8961 2.1260 H 1 noname 0.0459 59 H16 4.9976 -7.8491 0.9249 H 1 noname 0.0459 60 H17 3.5905 -0.6638 0.4258 H 1 noname 0.0449 61 H18 2.6184 0.7542 0.8248 H 1 noname 0.0449 62 H19 -0.6076 -0.9157 0.2168 H 1 noname 0.0449 63 H20 0.1413 0.6082 0.7129 H 1 noname 0.0449 64 H21 5.3036 -11.7272 -0.4010 H 1 noname 0.0580 65 H22 4.4466 -12.6702 0.8380 H 1 noname 0.0580 66 H23 4.3775 -9.3981 -0.8810 H 1 noname 0.0580 67 H24 2.9384 -8.9161 0.0450 H 1 noname 0.0580 68 H25 3.5864 0.9513 -1.4211 H 1 noname 0.0449 69 H26 2.8373 -0.5767 -1.9081 H 1 noname 0.0449 70 H27 0.3413 -0.7067 -2.0301 H 1 noname 0.0449 71 H28 -0.6126 0.7223 -1.6161 H 1 noname 0.0449 72 H29 0.4242 3.9265 -2.8131 H 1 noname 0.0324 73 H30 -0.3178 2.3635 -3.2121 H 1 noname 0.0324 74 H31 -0.4168 3.0035 -1.5510 H 1 noname 0.0324 @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 17 50 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 51 1 36 21 25 1 37 21 52 1 38 21 53 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 54 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 55 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 56 1 53 31 57 1 54 32 36 1 55 32 58 1 56 32 59 1 57 33 37 1 58 33 60 1 59 33 61 1 60 34 38 1 61 34 62 1 62 34 63 1 63 35 39 1 64 35 64 1 65 35 65 1 66 36 39 1 67 36 66 1 68 36 67 1 69 37 40 1 70 37 68 1 71 37 69 1 72 38 40 1 73 38 70 1 74 38 71 1 75 40 41 1 76 41 42 2 77 41 43 1 78 43 72 1 79 43 73 1 80 43 74 1 @SUBSTRUCTURE 1 noname 1