@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439522 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 20.3686 -9.3516 -2.5524 O.2 1 noname -0.2747 2 C1 20.6916 -9.3476 -1.3454 C.2 1 noname 0.0382 3 N1 20.2426 -8.4336 -0.4443 N.3 1 noname -0.1345 4 N2 21.5376 -10.3196 -0.9524 N.3 1 noname -0.0587 5 C2 19.3965 -7.3795 -0.6273 C.2 1 noname -0.0056 6 C3 22.0065 -10.4585 0.3796 C.3 1 noname 0.0011 7 C4 18.7915 -7.0055 -1.8472 C.2 1 noname -0.0226 8 C5 19.1185 -6.6095 0.5177 C.2 1 noname -0.0226 9 C6 22.9484 -11.6624 0.4687 C.3 1 noname -0.0521 10 C7 17.9354 -5.8924 -1.9132 C.2 1 noname -0.0141 11 C8 18.2634 -5.4974 0.4537 C.2 1 noname -0.0141 12 C9 17.6564 -5.1184 -0.7641 C.2 1 noname -0.0188 13 C10 16.7943 -3.9963 -0.8341 C.2 1 noname 0.0479 14 N3 16.2213 -3.6273 -2.0111 N.2 1 noname -0.2365 15 N4 16.5263 -3.2433 0.2639 N.2 1 noname -0.2179 16 C11 15.3912 -2.5612 -2.1810 C.2 1 noname 0.0470 17 C12 15.6803 -2.1962 0.1769 C.2 1 noname 0.0934 18 N5 15.0362 -2.2572 -3.4720 N.3 1 noname -0.0843 19 C13 15.0572 -1.8372 -1.0140 C.2 1 noname 0.0267 20 N6 15.2722 -1.3952 1.1669 N.2 1 noname -0.1904 21 C14 15.0382 -3.2712 -4.4959 C.3 1 noname 0.0391 22 C15 14.8162 -0.9111 -3.9179 C.3 1 noname 0.0285 23 N7 14.1851 -0.8562 -0.6989 N.3 1 noname -0.0145 24 C16 14.3672 -0.5751 0.6070 C.2 1 noname -0.0252 25 C17 16.0451 -2.8891 -5.5939 C.3 1 noname 0.0627 26 C18 13.6351 -3.4481 -5.1129 C.3 1 noname -0.0377 27 C19 15.7891 -0.5641 -5.0569 C.3 1 noname 0.0599 28 C20 13.1261 -0.2931 -1.4649 C.3 1 noname -0.0556 29 O2 15.7591 -1.5731 -6.0618 O.3 1 noname -0.3783 30 C21 12.6021 -3.8491 -4.0508 C.3 1 noname -0.0638 31 H1 20.5725 -8.5515 0.4586 H 1 noname 0.1384 32 H2 21.8385 -10.9555 -1.6203 H 1 noname 0.1323 33 H3 22.5495 -9.5604 0.6786 H 1 noname 0.0430 34 H4 21.1644 -10.6144 1.0566 H 1 noname 0.0430 35 H5 18.9634 -7.5324 -2.7012 H 1 noname 0.0639 36 H6 19.5424 -6.8574 1.4127 H 1 noname 0.0639 37 H7 23.3084 -11.7664 1.4927 H 1 noname 0.0243 38 H8 22.4164 -12.5704 0.1827 H 1 noname 0.0243 39 H9 23.7994 -11.5154 -0.1962 H 1 noname 0.0243 40 H10 17.5164 -5.6524 -2.8131 H 1 noname 0.0630 41 H11 18.0874 -4.9644 1.3067 H 1 noname 0.0630 42 H12 15.3331 -4.2481 -4.1089 H 1 noname 0.0495 43 H13 14.9961 -0.1811 -3.1309 H 1 noname 0.0459 44 H14 13.7951 -0.8011 -4.2829 H 1 noname 0.0459 45 H15 13.8381 0.1268 1.1260 H 1 noname 0.1016 46 H16 17.0561 -2.9191 -5.1838 H 1 noname 0.0583 47 H17 15.9781 -3.5931 -6.4228 H 1 noname 0.0583 48 H18 13.3161 -2.5231 -5.5948 H 1 noname 0.0280 49 H19 13.6791 -4.2341 -5.8678 H 1 noname 0.0280 50 H20 16.8001 -0.4841 -4.6558 H 1 noname 0.0580 51 H21 15.5061 0.3929 -5.4978 H 1 noname 0.0580 52 H22 12.2320 -0.1881 -0.8458 H 1 noname 0.0436 53 H23 13.4140 0.6928 -1.8299 H 1 noname 0.0436 54 H24 12.8660 -0.9381 -2.3018 H 1 noname 0.0436 55 H25 11.6370 -4.0140 -4.5298 H 1 noname 0.0231 56 H26 12.9200 -4.7670 -3.5558 H 1 noname 0.0231 57 H27 12.5020 -3.0550 -3.3108 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 33 1 12 6 34 1 13 7 10 1 14 7 35 1 15 8 11 2 16 8 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 12 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 21 25 1 38 21 26 1 39 21 42 1 40 22 27 1 41 22 43 1 42 22 44 1 43 23 28 1 44 23 24 1 45 24 45 1 46 25 29 1 47 25 46 1 48 25 47 1 49 26 30 1 50 26 48 1 51 26 49 1 52 27 29 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1