@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439528 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 19.6572 -17.2413 -2.4758 O.2 1 noname -0.2747 2 C1 19.7301 -17.4223 -1.2417 C.2 1 noname 0.0382 3 N1 19.0631 -16.6702 -0.3257 N.3 1 noname -0.1345 4 N2 20.5261 -18.4312 -0.8357 N.3 1 noname -0.0587 5 C2 18.2261 -15.6112 -0.5177 C.2 1 noname -0.0055 6 C3 20.7280 -18.7692 0.5272 C.3 1 noname 0.0011 7 C4 17.6770 -15.0422 0.6463 C.2 1 noname -0.0226 8 C5 17.8750 -15.0502 -1.7656 C.2 1 noname -0.0226 9 C6 21.6920 -19.9561 0.6243 C.3 1 noname -0.0521 10 C7 16.8040 -13.9431 0.5743 C.2 1 noname -0.0141 11 C8 17.0040 -13.9501 -1.8395 C.2 1 noname -0.0141 12 C9 16.4539 -13.3771 -0.6715 C.2 1 noname -0.0188 13 C10 15.5789 -12.2651 -0.7495 C.2 1 noname 0.0491 14 N3 15.2589 -11.7111 -1.9504 N.2 1 noname -0.2352 15 N4 15.0479 -11.7031 0.3665 N.2 1 noname -0.2165 16 C11 14.4409 -10.6390 -2.1263 C.2 1 noname 0.0483 17 C12 14.1948 -10.6630 0.2595 C.2 1 noname 0.0950 18 N5 14.3748 -10.1200 -3.3953 N.3 1 noname -0.0843 19 C13 13.8258 -10.1210 -0.9633 C.2 1 noname 0.0284 20 N6 13.5488 -10.0290 1.2406 N.2 1 noname -0.1758 21 C14 14.6288 -10.9480 -4.5442 C.3 1 noname 0.0366 22 C15 14.2437 -8.7130 -3.6462 C.3 1 noname 0.0285 23 N7 12.8578 -9.2140 -0.7043 N.3 1 noname -0.0029 24 C16 12.7367 -9.1350 0.6446 C.2 1 noname -0.0025 25 C17 15.8517 -10.4149 -5.3091 C.3 1 noname 0.0625 26 C18 13.3977 -10.9759 -5.4661 C.3 1 noname -0.0469 27 C19 15.4517 -8.2070 -4.4522 C.3 1 noname 0.0599 28 C20 11.9907 -8.5810 -1.6442 C.3 1 noname -0.0521 29 C21 11.8207 -8.2509 1.4066 C.3 1 noname 0.1148 30 O2 15.6676 -9.0309 -5.5951 O.3 1 noname -0.3783 31 O3 10.4747 -8.5159 1.0347 O.3 1 noname -0.3826 32 C22 12.1287 -6.7659 1.1397 C.3 1 noname -0.0292 33 C23 11.9207 -8.5009 2.9247 C.3 1 noname -0.0292 34 H1 19.2060 -16.9272 0.5982 H 1 noname 0.1384 35 H2 20.9840 -18.9482 -1.5156 H 1 noname 0.1323 36 H3 21.1560 -17.9191 1.0633 H 1 noname 0.0430 37 H4 19.7780 -19.0451 0.9873 H 1 noname 0.0430 38 H5 17.9129 -15.4271 1.5623 H 1 noname 0.0639 39 H6 18.2489 -15.4271 -2.6335 H 1 noname 0.0639 40 H7 21.8479 -20.2110 1.6723 H 1 noname 0.0243 41 H8 21.2709 -20.8170 0.1033 H 1 noname 0.0243 42 H9 22.6499 -19.6920 0.1733 H 1 noname 0.0243 43 H10 16.4279 -13.5571 1.4424 H 1 noname 0.0630 44 H11 16.7739 -13.5701 -2.7585 H 1 noname 0.0630 45 H12 14.8347 -11.9829 -4.2681 H 1 noname 0.0492 46 H13 14.2257 -8.1300 -2.7262 H 1 noname 0.0459 47 H14 13.3337 -8.5169 -4.2132 H 1 noname 0.0459 48 H15 16.7456 -10.5459 -4.6981 H 1 noname 0.0582 49 H16 15.9766 -10.9659 -6.2421 H 1 noname 0.0582 50 H17 13.5647 -11.6889 -6.2731 H 1 noname 0.0247 51 H18 12.5217 -11.2838 -4.8941 H 1 noname 0.0247 52 H19 13.2197 -9.9899 -5.8961 H 1 noname 0.0247 53 H20 16.3406 -8.2269 -3.8201 H 1 noname 0.0580 54 H21 15.2686 -7.1819 -4.7751 H 1 noname 0.0580 55 H22 10.9687 -8.5599 -1.2692 H 1 noname 0.0436 56 H23 12.3177 -7.5589 -1.8292 H 1 noname 0.0436 57 H24 11.9697 -9.1339 -2.5821 H 1 noname 0.0436 58 H25 9.8107 -7.9768 1.5117 H 1 noname 0.2114 59 H26 11.4776 -6.1419 1.7528 H 1 noname 0.0264 60 H27 13.1666 -6.5468 1.3918 H 1 noname 0.0264 61 H28 11.9536 -6.5209 0.0928 H 1 noname 0.0264 62 H29 11.2227 -7.8508 3.4527 H 1 noname 0.0264 63 H30 11.6717 -9.5388 3.1487 H 1 noname 0.0264 64 H31 12.9336 -8.2918 3.2747 H 1 noname 0.0264 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 35 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 36 1 12 6 37 1 13 7 10 1 14 7 38 1 15 8 11 2 16 8 39 1 17 9 40 1 18 9 41 1 19 9 42 1 20 10 12 2 21 10 43 1 22 11 12 1 23 11 44 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 45 1 40 22 27 1 41 22 46 1 42 22 47 1 43 23 28 1 44 23 24 1 45 24 29 1 46 25 30 1 47 25 48 1 48 25 49 1 49 26 50 1 50 26 51 1 51 26 52 1 52 27 30 1 53 27 53 1 54 27 54 1 55 28 55 1 56 28 56 1 57 28 57 1 58 29 31 1 59 29 32 1 60 29 33 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1