@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439921 65 70 1 SMALL USER_CHARGES @ATOM 1 S1 18.0380 -12.6302 0.8029 S.3 1 noname -0.1998 2 C1 16.3350 -12.5512 0.4820 C.2 1 noname 0.0381 3 C2 18.1659 -11.0152 0.1970 C.2 1 noname 0.0198 4 C3 15.4460 -13.6221 0.7230 C.2 1 noname 0.0011 5 C4 15.8860 -11.3222 -0.0329 C.2 1 noname 0.0191 6 C5 16.9560 -10.4372 -0.2109 C.2 1 noname 0.0013 7 C6 19.3779 -10.3122 0.1040 C.2 1 noname -0.0230 8 C7 15.9059 -14.8810 1.1871 C.2 1 noname 0.0090 9 C8 14.0729 -13.4111 0.4701 C.2 1 noname -0.0248 10 C9 14.5110 -11.1281 -0.3068 C.2 1 noname 0.0055 11 C10 16.9559 -9.1242 -0.7288 C.2 1 noname -0.0373 12 C11 19.3748 -9.0052 -0.4138 C.2 1 noname -0.0523 13 C12 16.9198 -15.5929 0.5002 C.2 1 noname 0.0537 14 C13 15.3329 -15.4629 2.3401 C.2 1 noname -0.0200 15 C14 13.6139 -12.1830 -0.0337 C.2 1 noname -0.0214 16 N1 14.0459 -9.9421 -0.7717 N.3 1 noname -0.1317 17 C15 18.1668 -8.4132 -0.8288 C.2 1 noname -0.0549 18 O1 17.4668 -15.0709 -0.6476 O.3 1 noname -0.1934 19 C16 17.3617 -16.8528 0.9672 C.2 1 noname 0.0217 20 C17 15.7708 -16.7119 2.8091 C.2 1 noname -0.0510 21 C18 13.2449 -9.7750 -1.8537 C.2 1 noname 0.1365 22 C19 18.4697 -15.6818 -1.3626 C.2 1 noname -0.0514 23 C20 18.3757 -17.5147 0.2343 C.2 1 noname 0.0918 24 C21 16.7827 -17.4047 2.1282 C.2 1 noname -0.0099 25 O2 12.8359 -10.7380 -2.5426 O.2 1 noname -0.2710 26 C22 12.8638 -8.4140 -2.2396 C.3 1 noname 0.0704 27 N2 18.9576 -15.0128 -2.4585 N.3 1 noname -0.1049 28 C23 18.9286 -16.9327 -0.9205 C.2 1 noname 0.0683 29 O3 18.8106 -18.6316 0.5953 O.2 1 noname -0.2932 30 N3 12.1268 -7.7770 -1.1396 N.3 1 noname -0.3065 31 C24 20.0055 -15.4827 -3.3184 C.3 1 noname 0.0286 32 C25 18.4456 -13.7227 -2.8204 C.3 1 noname 0.0286 33 C26 11.6988 -6.4260 -1.5235 C.3 1 noname 0.0190 34 C27 21.1574 -14.4657 -3.3103 C.3 1 noname 0.0599 35 C28 19.5955 -12.7037 -2.7944 C.3 1 noname 0.0599 36 C29 10.8348 -5.8320 -0.4055 C.3 1 noname 0.0557 37 O4 20.6553 -13.1687 -3.6283 O.3 1 noname -0.3786 38 O5 9.6878 -6.6469 -0.1975 O.3 1 noname -0.3949 39 H1 20.2498 -10.7472 0.4050 H 1 noname 0.0637 40 H2 13.3969 -14.1590 0.6371 H 1 noname 0.0630 41 H3 16.0969 -8.6762 -1.0407 H 1 noname 0.0629 42 H4 20.2487 -8.4852 -0.4878 H 1 noname 0.0623 43 H5 14.5969 -14.9749 2.8532 H 1 noname 0.0630 44 H6 12.6148 -12.0600 -0.2057 H 1 noname 0.0639 45 H7 14.3468 -9.1380 -0.3207 H 1 noname 0.1371 46 H8 18.1698 -7.4652 -1.2047 H 1 noname 0.0622 47 H9 15.3508 -17.1168 3.6462 H 1 noname 0.0623 48 H10 17.0917 -18.3127 2.4782 H 1 noname 0.0631 49 H11 12.2358 -8.4510 -3.1315 H 1 noname 0.0525 50 H12 13.7657 -7.8420 -2.4615 H 1 noname 0.0525 51 H13 19.6615 -17.4336 -1.4164 H 1 noname 0.0702 52 H14 11.2718 -8.3199 -0.9966 H 1 noname 0.1227 53 H15 19.6164 -15.5616 -4.3343 H 1 noname 0.0459 54 H16 20.4064 -16.4536 -3.0373 H 1 noname 0.0459 55 H17 17.6565 -13.3657 -2.1573 H 1 noname 0.0459 56 H18 18.0415 -13.7717 -3.8323 H 1 noname 0.0459 57 H19 12.5717 -5.7910 -1.6795 H 1 noname 0.0451 58 H20 11.1107 -6.4660 -2.4424 H 1 noname 0.0451 59 H21 21.9043 -14.7556 -4.0493 H 1 noname 0.0580 60 H22 21.6193 -14.4466 -2.3233 H 1 noname 0.0580 61 H23 19.9574 -12.5907 -1.7723 H 1 noname 0.0580 62 H24 19.2394 -11.7387 -3.1583 H 1 noname 0.0580 63 H25 11.4147 -5.7799 0.5164 H 1 noname 0.0576 64 H26 10.5167 -4.8279 -0.6874 H 1 noname 0.0576 65 H27 9.0887 -6.3288 0.5095 H 1 noname 0.2100 @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 39 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 40 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 41 1 22 12 17 1 23 12 42 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 43 1 28 15 44 1 29 16 21 1 30 16 45 1 31 17 46 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 47 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 48 1 44 26 30 1 45 26 49 1 46 26 50 1 47 27 31 1 48 27 32 1 49 28 51 1 50 30 33 1 51 30 52 1 52 31 34 1 53 31 53 1 54 31 54 1 55 32 35 1 56 32 55 1 57 32 56 1 58 33 36 1 59 33 57 1 60 33 58 1 61 34 37 1 62 34 59 1 63 34 60 1 64 35 37 1 65 35 61 1 66 35 62 1 67 36 38 1 68 36 63 1 69 36 64 1 70 38 65 1 @SUBSTRUCTURE 1 noname 1