@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442322 47 51 1 SMALL USER_CHARGES @ATOM 1 N1 16.5488 -4.6461 -2.2773 N.2 1 noname -0.2478 2 C1 17.4217 -4.3120 -1.2953 C.2 1 noname 0.0177 3 C2 15.8768 -5.8170 -2.3473 C.2 1 noname 0.0403 4 C3 18.0637 -3.0370 -1.3402 C.2 1 noname -0.0301 5 C4 17.6397 -5.2730 -0.2873 C.2 1 noname -0.0216 6 C5 16.0517 -6.8129 -1.3402 C.2 1 noname -0.0051 7 C6 15.0137 -6.0039 -3.4442 C.2 1 noname -0.0033 8 C7 19.1566 -2.6990 -0.5032 C.2 1 noname -0.0346 9 C8 17.6137 -2.0520 -2.2542 C.2 1 noname -0.0346 10 C9 16.9826 -6.5239 -0.3023 C.2 1 noname -0.0113 11 C10 15.2677 -7.9888 -1.4872 C.2 1 noname -0.0201 12 C11 14.2777 -7.1908 -3.5732 C.2 1 noname -0.0314 13 C12 19.7685 -1.4360 -0.5732 C.2 1 noname -0.0534 14 C13 18.2226 -0.7880 -2.3271 C.2 1 noname -0.0534 15 C14 17.3786 -7.4678 0.7786 C.3 1 noname -0.0110 16 C15 14.4047 -8.1718 -2.5781 C.2 1 noname -0.0845 17 C16 15.1076 -9.1368 -0.7162 C.2 1 noname -0.0326 18 C17 19.3015 -0.4789 -1.4861 C.2 1 noname -0.0523 19 N2 18.2516 -8.5087 0.3287 N.3 1 noname -0.0430 20 N3 13.7756 -9.3607 -2.4881 N.3 1 noname -0.0697 21 C18 14.1976 -9.9617 -1.3621 C.2 1 noname -0.1063 22 C19 19.3965 -8.3527 -0.3641 C.2 1 noname -0.0479 23 C20 18.1375 -9.8197 0.5868 C.2 1 noname -0.0705 24 C21 12.8266 -9.9086 -3.4010 C.3 1 noname -0.0637 25 N4 19.9984 -9.5356 -0.5761 N.2 1 noname -0.2420 26 C22 19.2235 -10.4586 0.0088 C.2 1 noname 0.0083 27 C23 11.4756 -9.1826 -3.3050 C.3 1 noname -0.0490 28 H1 18.2946 -5.0759 0.4686 H 1 noname 0.0649 29 H2 14.9207 -5.2739 -4.1522 H 1 noname 0.0646 30 H3 19.5316 -3.3719 0.1657 H 1 noname 0.0629 31 H4 16.8296 -2.2459 -2.8791 H 1 noname 0.0629 32 H5 13.6557 -7.3298 -4.3691 H 1 noname 0.0643 33 H6 20.5545 -1.2159 0.0377 H 1 noname 0.0622 34 H7 17.8806 -0.0940 -2.9931 H 1 noname 0.0622 35 H8 17.9246 -6.9328 1.5607 H 1 noname 0.0523 36 H9 16.4886 -7.8648 1.2657 H 1 noname 0.0523 37 H10 15.5465 -9.3507 0.1717 H 1 noname 0.0643 38 H11 19.7455 0.4380 -1.5381 H 1 noname 0.0622 39 H12 13.8856 -10.8726 -1.0241 H 1 noname 0.0791 40 H13 19.7644 -7.4567 -0.6871 H 1 noname 0.1015 41 H14 17.3955 -10.2706 1.1218 H 1 noname 0.0808 42 H15 13.2086 -9.8336 -4.4199 H 1 noname 0.0469 43 H16 12.6556 -10.9646 -3.1800 H 1 noname 0.0469 44 H17 19.4084 -11.4615 0.0359 H 1 noname 0.0853 45 H18 10.7636 -9.6556 -3.9819 H 1 noname 0.0246 46 H19 11.0976 -9.2486 -2.2850 H 1 noname 0.0246 47 H20 11.5876 -8.1346 -3.5809 H 1 noname 0.0246 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 4 9 1 9 5 10 2 10 5 28 1 11 6 11 2 12 6 10 1 13 7 12 1 14 7 29 1 15 8 13 1 16 8 30 1 17 9 14 2 18 9 31 1 19 10 15 1 20 11 16 1 21 11 17 1 22 12 16 2 23 12 32 1 24 13 18 2 25 13 33 1 26 14 18 1 27 14 34 1 28 15 19 1 29 15 35 1 30 15 36 1 31 16 20 1 32 17 21 2 33 17 37 1 34 18 38 1 35 19 22 1 36 19 23 1 37 20 24 1 38 20 21 1 39 21 39 1 40 22 25 2 41 22 40 1 42 23 26 2 43 23 41 1 44 24 27 1 45 24 42 1 46 24 43 1 47 25 26 1 48 26 44 1 49 27 45 1 50 27 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1