@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444123 65 70 1 SMALL USER_CHARGES @ATOM 1 F1 9.5176 -4.6628 -2.7254 F 1 noname -0.1661 2 C1 9.5796 -3.3087 -2.4914 C.3 1 noname 0.4161 3 F2 8.3235 -2.8026 -2.7314 F 1 noname -0.1661 4 F3 10.4445 -2.7817 -3.4204 F 1 noname -0.1661 5 C2 10.0215 -2.9467 -1.1183 C.2 1 noname -0.0026 6 C3 10.1235 -1.5856 -0.7593 C.2 1 noname -0.0239 7 C4 10.3455 -3.9197 -0.1463 C.2 1 noname -0.0170 8 C5 10.5415 -1.1935 0.5237 C.2 1 noname -0.0134 9 C6 10.7584 -3.5616 1.1567 C.2 1 noname -0.0026 10 N1 10.5874 0.1394 0.7938 N.3 1 noname -0.0223 11 C7 10.8454 -2.1895 1.4748 C.2 1 noname -0.0239 12 C8 11.0964 -4.5746 2.1927 C.3 1 noname 0.4161 13 C9 11.3924 0.7605 1.6948 C.2 1 noname -0.0068 14 F4 10.9743 -5.8776 1.7677 F 1 noname -0.1661 15 F5 12.3954 -4.4095 2.6078 F 1 noname -0.1661 16 F6 10.2703 -4.4305 3.2818 F 1 noname -0.1661 17 C10 10.8364 1.8075 2.4619 C.2 1 noname 0.0117 18 C11 12.7604 0.4215 1.8559 C.2 1 noname -0.0317 19 C12 11.6544 2.4696 3.3900 C.2 1 noname 0.0492 20 C13 13.5694 1.1006 2.7889 C.2 1 noname -0.0013 21 O1 11.3723 3.4717 4.2450 O.3 1 noname -0.3486 22 C14 12.9883 2.1256 3.5500 C.2 1 noname 0.0320 23 C15 12.5293 3.7307 4.9151 C.2 1 noname 0.1192 24 N2 13.5193 2.9127 4.4931 N.2 1 noname -0.1889 25 C16 12.6542 4.7208 5.9172 C.2 1 noname 0.0080 26 C17 13.8642 4.9838 6.5972 C.2 1 noname 0.0683 27 C18 11.5292 5.4949 6.2792 C.2 1 noname 0.0165 28 N3 13.9082 5.9429 7.5513 N.2 1 noname -0.2529 29 N4 15.0112 4.3289 6.3562 N.3 1 noname -0.1095 30 C19 11.5881 6.4919 7.2803 C.2 1 noname -0.0273 31 C20 12.8361 6.6870 7.9073 C.2 1 noname 0.0295 32 C21 10.4471 7.2570 7.6413 C.2 1 noname 0.0130 33 C22 9.1650 7.2110 7.0983 C.2 1 noname 0.0297 34 C23 10.3391 8.2321 8.6284 C.2 1 noname -0.0662 35 N5 8.3760 8.0951 7.7304 N.2 1 noname -0.2932 36 N6 9.0790 8.6971 8.6374 N.3 1 noname -0.0213 37 C24 8.5729 9.7012 9.5105 C.3 1 noname -0.0220 38 C25 7.4219 9.1392 10.3625 C.3 1 noname -0.0199 39 C26 8.0669 10.9073 8.7015 C.3 1 noname -0.0199 40 C27 6.8348 10.2493 11.2476 C.3 1 noname -0.0030 41 C28 7.4578 11.9543 9.6456 C.3 1 noname -0.0030 42 N7 6.3558 11.3693 10.4236 N.3 1 noname -0.3165 43 H1 9.8894 -0.8695 -1.4482 H 1 noname 0.0645 44 H2 10.2764 -4.9076 -0.3902 H 1 noname 0.0634 45 H3 9.9674 0.7035 0.3048 H 1 noname 0.1342 46 H4 11.1304 -1.9165 2.4158 H 1 noname 0.0645 47 H5 9.8573 2.0756 2.3540 H 1 noname 0.0667 48 H6 13.1714 -0.3214 1.2899 H 1 noname 0.0640 49 H7 14.5524 0.8536 2.9090 H 1 noname 0.0646 50 H8 10.6421 5.3219 5.8032 H 1 noname 0.0638 51 H9 15.8091 4.5589 6.8563 H 1 noname 0.1258 52 H10 15.0422 3.6299 5.6852 H 1 noname 0.1258 53 H11 12.9530 7.3900 8.6384 H 1 noname 0.0846 54 H12 8.8590 6.6031 6.3383 H 1 noname 0.0863 55 H13 11.0860 8.5461 9.2494 H 1 noname 0.0816 56 H14 9.3609 10.0463 10.1845 H 1 noname 0.0527 57 H15 7.7968 8.3333 10.9946 H 1 noname 0.0299 58 H16 6.6398 8.7463 9.7126 H 1 noname 0.0299 59 H17 7.3068 10.5803 7.9895 H 1 noname 0.0299 60 H18 8.8989 11.3533 8.1545 H 1 noname 0.0299 61 H19 7.5938 10.6023 11.9467 H 1 noname 0.0428 62 H20 5.9958 9.8433 11.8147 H 1 noname 0.0428 63 H21 7.0708 12.7844 9.0536 H 1 noname 0.0428 64 H22 8.2268 12.3324 10.3206 H 1 noname 0.0428 65 H23 5.6877 10.9834 9.7526 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 43 1 9 7 9 2 10 7 44 1 11 8 10 1 12 8 11 2 13 9 12 1 14 9 11 1 15 10 13 1 16 10 45 1 17 11 46 1 18 12 14 1 19 12 15 1 20 12 16 1 21 13 17 2 22 13 18 1 23 17 19 1 24 17 47 1 25 18 20 2 26 18 48 1 27 19 21 1 28 19 22 2 29 20 22 1 30 20 49 1 31 21 23 1 32 22 24 1 33 23 25 1 34 23 24 2 35 25 26 2 36 25 27 1 37 26 28 1 38 26 29 1 39 27 30 2 40 27 50 1 41 28 31 2 42 29 51 1 43 29 52 1 44 30 32 1 45 30 31 1 46 31 53 1 47 32 33 1 48 32 34 2 49 33 35 2 50 33 54 1 51 34 36 1 52 34 55 1 53 35 36 1 54 36 37 1 55 37 38 1 56 37 39 1 57 37 56 1 58 38 40 1 59 38 57 1 60 38 58 1 61 39 41 1 62 39 59 1 63 39 60 1 64 40 42 1 65 40 61 1 66 40 62 1 67 41 42 1 68 41 63 1 69 41 64 1 70 42 65 1 @SUBSTRUCTURE 1 noname 1