@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439158 51 55 1 SMALL USER_CHARGES @ATOM 1 F1 32.2277 -5.2050 2.2531 F 1 noname -0.1630 2 C1 32.4546 -6.2589 2.9842 C.2 1 noname 0.0402 3 C2 32.2456 -6.2099 4.3732 C.2 1 noname 0.0366 4 C3 32.9056 -7.4479 2.3842 C.2 1 noname -0.0075 5 C4 32.4896 -7.3488 5.1612 C.2 1 noname 0.0402 6 C5 33.1456 -8.5978 3.1643 C.2 1 noname -0.0149 7 F2 32.2945 -7.3038 6.4483 F 1 noname -0.1630 8 C6 32.9405 -8.5358 4.5583 C.2 1 noname -0.0075 9 C7 33.5915 -9.8507 2.5203 C.3 1 noname 0.0020 10 N1 32.6615 -10.3147 1.5444 N.3 1 noname -0.0393 11 N2 32.9435 -10.3786 0.2805 N.2 1 noname -0.3362 12 C8 31.4055 -10.7527 1.7695 C.2 1 noname -0.0601 13 C9 31.8754 -10.8476 -0.3824 C.2 1 noname 0.0262 14 C10 30.8514 -11.0746 0.5325 C.2 1 noname 0.0093 15 C11 30.7905 -10.8986 3.0985 C.3 1 noname 0.0200 16 C12 31.8244 -11.0225 -1.8363 C.3 1 noname 0.0436 17 C13 29.5344 -11.4896 0.2475 C.2 1 noname -0.0121 18 C14 28.3443 -10.9435 0.7256 C.2 1 noname -0.0008 19 C15 29.1434 -12.5145 -0.6183 C.2 1 noname -0.0951 20 C16 27.2943 -11.6585 0.1646 C.2 1 noname 0.0690 21 C17 28.0683 -9.8595 1.5736 C.2 1 noname -0.0098 22 N3 27.8003 -12.6015 -0.6403 N.3 1 noname -0.0338 23 N4 26.0083 -11.3494 0.4457 N.2 1 noname -0.2492 24 C18 26.7253 -9.5274 1.8766 C.2 1 noname -0.0334 25 C19 25.7072 -10.3194 1.2827 C.2 1 noname 0.0134 26 C20 26.4182 -8.4424 2.7407 C.2 1 noname 0.0125 27 C21 25.1672 -7.9914 3.1557 C.2 1 noname 0.0293 28 C22 27.2982 -7.5714 3.3757 C.2 1 noname -0.0685 29 N5 25.3162 -6.9363 3.9727 N.2 1 noname -0.2950 30 N6 26.5821 -6.6954 4.0977 N.3 1 noname -0.0247 31 C23 27.1281 -5.6523 4.8857 C.3 1 noname -0.0380 32 H1 31.9155 -5.3479 4.8102 H 1 noname 0.0684 33 H2 33.0506 -7.4828 1.3733 H 1 noname 0.0656 34 H3 33.1095 -9.3627 5.1333 H 1 noname 0.0656 35 H4 34.5514 -9.6607 2.0364 H 1 noname 0.0541 36 H5 33.7435 -10.6367 3.2624 H 1 noname 0.0541 37 H6 31.4704 -11.4495 3.7485 H 1 noname 0.0293 38 H7 30.6044 -9.9146 3.5255 H 1 noname 0.0293 39 H8 29.8514 -11.4475 3.0405 H 1 noname 0.0293 40 H9 32.7664 -10.6965 -2.2783 H 1 noname 0.0296 41 H10 31.6674 -12.0745 -2.0763 H 1 noname 0.0296 42 H11 31.0114 -10.4275 -2.2512 H 1 noname 0.0296 43 H12 29.7743 -13.1174 -1.1472 H 1 noname 0.0796 44 H13 28.8412 -9.3184 1.9606 H 1 noname 0.0637 45 H14 27.2823 -13.2354 -1.1602 H 1 noname 0.1537 46 H15 24.7232 -10.1223 1.4677 H 1 noname 0.0846 47 H16 24.2682 -8.3933 2.8877 H 1 noname 0.0863 48 H17 28.3171 -7.5873 3.3117 H 1 noname 0.0815 49 H18 26.3260 -5.0923 5.3698 H 1 noname 0.0453 50 H19 27.7810 -6.0712 5.6528 H 1 noname 0.0453 51 H20 27.7020 -4.9733 4.2538 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 8 34 1 13 9 10 1 14 9 35 1 15 9 36 1 16 10 11 1 17 10 12 1 18 11 13 2 19 12 14 2 20 12 15 1 21 13 16 1 22 13 14 1 23 14 17 1 24 15 37 1 25 15 38 1 26 15 39 1 27 16 40 1 28 16 41 1 29 16 42 1 30 17 18 1 31 17 19 2 32 18 20 2 33 18 21 1 34 19 22 1 35 19 43 1 36 20 23 1 37 20 22 1 38 21 24 2 39 21 44 1 40 22 45 1 41 23 25 2 42 24 26 1 43 24 25 1 44 25 46 1 45 26 27 1 46 26 28 2 47 27 29 2 48 27 47 1 49 28 30 1 50 28 48 1 51 29 30 1 52 30 31 1 53 31 49 1 54 31 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1