@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443443 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 4.4194 -21.1582 0.9711 S.3 1 noname -0.2065 2 C1 5.5335 -19.8411 0.8651 C.2 1 noname 0.1009 3 C2 5.7335 -22.2253 0.5991 C.2 1 noname 0.0184 4 N1 6.7885 -20.1921 0.5641 N.2 1 noname -0.2247 5 N2 5.1714 -18.5640 1.0672 N.3 1 noname -0.0820 6 C3 5.5704 -23.6343 0.5061 C.2 1 noname 0.0753 7 C4 6.9285 -21.5152 0.4081 C.2 1 noname 0.0523 8 C5 3.8373 -18.2119 1.3892 C.3 1 noname -0.0094 9 N3 6.6834 -24.3723 0.2571 N.2 1 noname -0.2013 10 C6 4.3393 -24.3253 0.6522 C.2 1 noname 0.0393 11 C7 8.2405 -22.0782 0.0571 C.3 1 noname 0.0446 12 C8 6.6894 -25.7143 0.1322 C.2 1 noname 0.0983 13 C9 3.1952 -23.7502 0.8912 C.1 1 noname 0.0775 14 C10 4.3562 -25.7263 0.5212 C.2 1 noname 0.0554 15 N4 5.5143 -26.3763 0.2642 N.2 1 noname -0.2171 16 N5 7.8684 -26.3323 -0.1177 N.3 1 noname 0.0321 17 N6 2.1861 -23.2442 1.1013 N.1 1 noname -0.1798 18 C11 7.9734 -27.6643 -0.3087 C.2 1 noname -0.0149 19 C12 7.3883 -28.2633 -1.4407 C.2 1 noname -0.0123 20 C13 8.6273 -28.4614 0.6483 C.2 1 noname -0.0381 21 C14 7.3913 -29.6634 -1.5816 C.2 1 noname -0.0119 22 C15 8.6603 -29.8574 0.4934 C.2 1 noname -0.0468 23 C16 6.6982 -30.2604 -2.6457 C.2 1 noname 0.0158 24 C17 8.0363 -30.4584 -0.6136 C.2 1 noname -0.0368 25 O1 7.3562 -30.4993 -3.6847 O.2 1 noname -0.2947 26 N7 5.3691 -30.5974 -2.5706 N.3 1 noname -0.0661 27 C18 4.7220 -31.2913 -3.6406 C.3 1 noname 0.0189 28 C19 4.5300 -30.3123 -1.4415 C.3 1 noname 0.0189 29 C20 3.4749 -30.5162 -4.0916 C.3 1 noname 0.0113 30 C21 3.2979 -29.5192 -1.9045 C.3 1 noname 0.0113 31 N8 2.5808 -30.2902 -2.9395 N.3 1 noname -0.3037 32 C22 1.3727 -29.5671 -3.3715 C.3 1 noname -0.0132 33 H1 5.8434 -17.8699 0.9912 H 1 noname 0.1301 34 H2 3.7712 -17.1299 1.4963 H 1 noname 0.0396 35 H3 3.1602 -18.5329 0.5962 H 1 noname 0.0396 36 H4 3.5412 -18.6819 2.3283 H 1 noname 0.0396 37 H5 8.1744 -22.6042 -0.8948 H 1 noname 0.0296 38 H6 8.5715 -22.7702 0.8292 H 1 noname 0.0296 39 H7 8.9785 -21.2831 -0.0357 H 1 noname 0.0296 40 H8 3.4991 -26.2783 0.6143 H 1 noname 0.0855 41 H9 8.6744 -25.7943 -0.1437 H 1 noname 0.1373 42 H10 6.9282 -27.6772 -2.1407 H 1 noname 0.0647 43 H11 9.0633 -28.0293 1.4634 H 1 noname 0.0639 44 H12 9.1223 -30.4364 1.1944 H 1 noname 0.0623 45 H13 8.0402 -31.4764 -0.7045 H 1 noname 0.0630 46 H14 4.4119 -32.2743 -3.2826 H 1 noname 0.0449 47 H15 5.3710 -31.4293 -4.5056 H 1 noname 0.0449 48 H16 4.1969 -31.2543 -1.0045 H 1 noname 0.0449 49 H17 5.0300 -29.7342 -0.6655 H 1 noname 0.0449 50 H18 3.7808 -29.5632 -4.5246 H 1 noname 0.0443 51 H19 2.9538 -31.1013 -4.8506 H 1 noname 0.0443 52 H20 3.6169 -28.5541 -2.3025 H 1 noname 0.0443 53 H21 2.6448 -29.3521 -1.0474 H 1 noname 0.0443 54 H22 0.7176 -29.3950 -2.5154 H 1 noname 0.0394 55 H23 1.6386 -28.6060 -3.8165 H 1 noname 0.0394 56 H24 0.8326 -30.1641 -4.1075 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 33 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 34 1 14 8 35 1 15 8 36 1 16 9 12 1 17 10 13 1 18 10 14 2 19 11 37 1 20 11 38 1 21 11 39 1 22 12 15 2 23 12 16 1 24 13 17 3 25 14 15 1 26 14 40 1 27 16 18 1 28 16 41 1 29 18 19 2 30 18 20 1 31 19 21 1 32 19 42 1 33 20 22 2 34 20 43 1 35 21 23 1 36 21 24 2 37 22 24 1 38 22 44 1 39 23 25 2 40 23 26 1 41 24 45 1 42 26 27 1 43 26 28 1 44 27 29 1 45 27 46 1 46 27 47 1 47 28 30 1 48 28 48 1 49 28 49 1 50 29 31 1 51 29 50 1 52 29 51 1 53 30 31 1 54 30 52 1 55 30 53 1 56 31 32 1 57 32 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1