@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439869 72 78 1 SMALL USER_CHARGES @ATOM 1 S1 5.2950 -7.0943 0.6272 S.3 1 noname -0.1999 2 C1 3.7840 -6.2422 0.6032 C.2 1 noname 0.0381 3 C2 6.0909 -5.5633 0.5152 C.2 1 noname 0.0197 4 C3 2.5250 -6.8832 0.6312 C.2 1 noname 0.0010 5 C4 3.8950 -4.8412 0.5592 C.2 1 noname 0.0190 6 C5 5.2379 -4.4523 0.4973 C.2 1 noname 0.0012 7 C6 7.4848 -5.4122 0.4423 C.2 1 noname -0.0230 8 C7 2.4089 -8.2971 0.6123 C.2 1 noname 0.0090 9 C8 1.3700 -6.0732 0.6553 C.2 1 noname -0.0248 10 C9 2.7300 -4.0382 0.5593 C.2 1 noname 0.0055 11 C10 5.7888 -3.1563 0.4103 C.2 1 noname -0.0374 12 C11 8.0308 -4.1202 0.3513 C.2 1 noname -0.0524 13 C12 3.0299 -9.0720 -0.3965 C.2 1 noname 0.0537 14 C13 1.6389 -8.9570 1.5953 C.2 1 noname -0.0200 15 C14 1.4710 -4.6722 0.6213 C.2 1 noname -0.0215 16 N1 2.7899 -2.6842 0.5373 N.3 1 noname -0.1347 17 C15 7.1848 -2.9953 0.3364 C.2 1 noname -0.0550 18 O1 3.7588 -8.4560 -1.3855 O.3 1 noname -0.1934 19 C16 2.8918 -10.4809 -0.4145 C.2 1 noname 0.0217 20 C17 1.5039 -10.3539 1.5854 C.2 1 noname -0.0510 21 C18 2.2559 -1.9052 -0.4355 C.2 1 noname 0.1298 22 C19 4.4237 -9.1329 -2.3804 C.2 1 noname -0.0514 23 C20 3.5327 -11.1968 -1.4534 C.2 1 noname 0.0918 24 C21 2.1278 -11.1148 0.5854 C.2 1 noname -0.0099 25 O2 1.6659 -2.3912 -1.4274 O.2 1 noname -0.2757 26 C22 2.3848 -0.4463 -0.3474 C.3 1 noname 0.0343 27 N2 5.1726 -8.3858 -3.2583 N.3 1 noname -0.1049 28 C23 4.2977 -10.5298 -2.4263 C.2 1 noname 0.0683 29 O3 3.4427 -12.4437 -1.5303 O.2 1 noname -0.2932 30 C24 3.3058 0.1027 -1.4524 C.3 1 noname 0.0067 31 C25 5.2796 -6.9639 -3.1062 C.3 1 noname 0.0286 32 C26 5.9056 -8.9118 -4.3742 C.3 1 noname 0.0286 33 N3 4.7067 -0.3262 -1.2363 N.3 1 noname -0.2982 34 C27 4.8026 -6.2738 -4.3931 C.3 1 noname 0.0599 35 C28 5.4215 -8.2268 -5.6621 C.3 1 noname 0.0599 36 C29 5.4836 -0.3551 -2.4922 C.3 1 noname 0.0219 37 C30 5.4176 0.4847 -0.2213 C.3 1 noname 0.0219 38 O4 5.5065 -6.8108 -5.5110 O.3 1 noname -0.3786 39 C31 5.7836 1.0628 -3.0011 C.3 1 noname 0.0595 40 C32 5.7685 1.8917 -0.7342 C.3 1 noname 0.0595 41 O5 6.4555 1.7938 -1.9791 O.3 1 noname -0.3786 42 H1 8.0937 -6.2312 0.4544 H 1 noname 0.0637 43 H2 0.4410 -6.4981 0.6794 H 1 noname 0.0630 44 H3 5.1948 -2.3303 0.3954 H 1 noname 0.0629 45 H4 9.0427 -3.9972 0.2974 H 1 noname 0.0623 46 H5 1.1749 -8.4230 2.3333 H 1 noname 0.0630 47 H6 0.6189 -4.1101 0.6334 H 1 noname 0.0639 48 H7 3.2868 -2.2442 1.2433 H 1 noname 0.1371 49 H8 7.5867 -2.0603 0.2694 H 1 noname 0.0622 50 H9 0.9499 -10.8179 2.3064 H 1 noname 0.0623 51 H10 2.0208 -12.1308 0.5884 H 1 noname 0.0631 52 H11 2.7758 -0.1662 0.6295 H 1 noname 0.0374 53 H12 1.3948 -0.0042 -0.4604 H 1 noname 0.0374 54 H13 4.7586 -11.0797 -3.1472 H 1 noname 0.0702 55 H14 3.2347 1.1897 -1.4643 H 1 noname 0.0435 56 H15 2.9457 -0.2661 -2.4153 H 1 noname 0.0435 57 H16 6.3265 -6.7048 -2.9372 H 1 noname 0.0459 58 H17 4.6965 -6.5698 -2.2732 H 1 noname 0.0459 59 H18 5.8035 -9.9857 -4.5051 H 1 noname 0.0459 60 H19 6.9635 -8.6867 -4.2361 H 1 noname 0.0459 61 H20 4.9935 -5.2018 -4.3251 H 1 noname 0.0580 62 H21 3.7315 -6.4388 -4.5191 H 1 noname 0.0580 63 H22 6.0464 -8.5407 -6.4980 H 1 noname 0.0580 64 H23 4.3875 -8.5127 -5.8610 H 1 noname 0.0580 65 H24 6.4295 -0.8671 -2.3072 H 1 noname 0.0454 66 H25 4.9396 -0.9101 -3.2571 H 1 noname 0.0454 67 H26 4.8206 0.5718 0.6856 H 1 noname 0.0454 68 H27 6.3485 -0.0231 0.0336 H 1 noname 0.0454 69 H28 4.8536 1.5668 -3.2671 H 1 noname 0.0579 70 H29 6.4235 1.0048 -3.8820 H 1 noname 0.0579 71 H30 6.4135 2.3887 -0.0082 H 1 noname 0.0579 72 H31 4.8625 2.4837 -0.8602 H 1 noname 0.0579 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 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 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 55 1 52 30 56 1 53 31 34 1 54 31 57 1 55 31 58 1 56 32 35 1 57 32 59 1 58 32 60 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 38 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 39 41 1 74 39 69 1 75 39 70 1 76 40 41 1 77 40 71 1 78 40 72 1 @SUBSTRUCTURE 1 noname 1