@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440887 41 45 1 SMALL USER_CHARGES @ATOM 1 F1 1.2140 -3.8191 -5.6455 F 1 noname -0.1507 2 C1 1.4080 -3.7230 -4.3585 C.2 1 noname 0.0778 3 C2 1.8129 -2.5070 -3.7765 C.2 1 noname 0.0788 4 C3 1.2089 -4.8569 -3.5495 C.2 1 noname 0.0349 5 F2 2.0039 -1.4400 -4.5034 F 1 noname -0.1504 6 C4 2.0189 -2.4370 -2.3895 C.2 1 noname 0.0149 7 C5 1.4059 -4.8069 -2.1475 C.2 1 noname -0.0168 8 C6 1.8178 -3.5729 -1.5885 C.2 1 noname -0.0189 9 C7 1.2068 -5.9388 -1.3015 C.2 1 noname 0.0457 10 N1 1.6288 -5.8818 -0.0055 N.2 1 noname -0.2521 11 C8 0.5768 -7.1427 -1.7104 C.2 1 noname 0.0424 12 N2 1.4647 -6.8747 0.8264 N.3 1 noname -0.0319 13 C9 0.4068 -8.2086 -0.8074 C.2 1 noname 0.0384 14 C10 0.8777 -8.0276 0.4955 C.2 1 noname 0.0313 15 C11 1.7997 -6.9847 2.1174 C.2 1 noname 0.0093 16 N3 0.8497 -8.8405 1.5605 N.2 1 noname -0.1575 17 N4 1.4106 -8.2016 2.5434 N.2 1 noname -0.1656 18 C12 2.4706 -5.9637 2.9344 C.3 1 noname 0.0773 19 C13 1.6946 -4.7067 2.9845 C.2 1 noname -0.0492 20 C14 2.1895 -3.5397 2.3666 C.2 1 noname -0.0334 21 C15 0.4456 -4.6616 3.6395 C.2 1 noname -0.0453 22 C16 1.4395 -2.3477 2.3826 C.2 1 noname 0.0059 23 C17 -0.3063 -3.4756 3.6675 C.2 1 noname -0.0146 24 C18 0.1825 -2.3186 3.0376 C.2 1 noname 0.0274 25 C19 1.8954 -1.1717 1.7567 C.2 1 noname -0.0309 26 N5 -0.5424 -1.1716 3.0496 N.2 1 noname -0.2488 27 C20 1.1164 -0.0037 1.7897 C.2 1 noname -0.0328 28 C21 -0.1204 -0.0286 2.4537 C.2 1 noname -0.0065 29 H1 0.9229 -5.7249 -4.0014 H 1 noname 0.0661 30 H2 2.3128 -1.5600 -1.9575 H 1 noname 0.0654 31 H3 1.9728 -3.4869 -0.5835 H 1 noname 0.0630 32 H4 0.2258 -7.2547 -2.6604 H 1 noname 0.0647 33 H5 -0.0481 -9.0755 -1.0904 H 1 noname 0.0661 34 H6 3.4565 -5.7876 2.5015 H 1 noname 0.0397 35 H7 2.6085 -6.3436 3.9474 H 1 noname 0.0397 36 H8 3.0925 -3.5686 1.8896 H 1 noname 0.0632 37 H9 0.0776 -5.4995 4.0935 H 1 noname 0.0626 38 H10 -1.2103 -3.4576 4.1406 H 1 noname 0.0645 39 H11 2.7953 -1.1576 1.2727 H 1 noname 0.0630 40 H12 1.4434 0.8502 1.3377 H 1 noname 0.0638 41 H13 -0.7005 0.8093 2.4887 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 29 1 8 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 2 14 9 11 1 15 10 12 1 16 11 13 2 17 11 32 1 18 12 14 1 19 12 15 1 20 13 14 1 21 13 33 1 22 14 16 2 23 15 17 2 24 15 18 1 25 16 17 1 26 18 19 1 27 18 34 1 28 18 35 1 29 19 20 2 30 19 21 1 31 20 22 1 32 20 36 1 33 21 23 2 34 21 37 1 35 22 24 1 36 22 25 2 37 23 24 1 38 23 38 1 39 24 26 2 40 25 27 1 41 25 39 1 42 26 28 1 43 27 28 2 44 27 40 1 45 28 41 1 @SUBSTRUCTURE 1 noname 1