@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439774 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 8.2774 -13.9404 5.9831 F 1 noname -0.1536 2 C1 7.6444 -15.0233 6.3382 C.2 1 noname 0.0621 3 C2 7.2764 -15.9832 5.3732 C.2 1 noname 0.0523 4 C3 7.3374 -15.2253 7.6961 C.2 1 noname 0.0275 5 O1 7.5773 -15.7392 4.0584 O.3 1 noname -0.1901 6 C4 6.5744 -17.1341 5.7903 C.2 1 noname -0.0008 7 C5 6.6614 -16.3862 8.1172 C.2 1 noname -0.0130 8 C6 7.8973 -16.7231 3.1605 C.2 1 noname 0.0164 9 C7 6.2694 -17.3331 7.1462 C.2 1 noname -0.0266 10 N1 6.3873 -16.5011 9.4451 N.3 1 noname -0.1294 11 C8 7.1733 -16.8390 1.9536 C.2 1 noname 0.0038 12 C9 8.9661 -17.6030 3.4205 C.2 1 noname -0.0059 13 C10 6.2663 -17.6460 10.1671 C.2 1 noname 0.0847 14 C11 7.5362 -17.8639 1.0447 C.2 1 noname 0.0407 15 C12 6.1023 -15.9811 1.6317 C.2 1 noname 0.0234 16 C13 9.2861 -18.5959 2.4836 C.2 1 noname -0.0051 17 O2 6.4112 -18.7839 9.6662 O.2 1 noname -0.2617 18 N2 5.9993 -17.5920 11.4861 N.3 1 noname 0.0755 19 N3 8.5671 -18.6948 1.3397 N.2 1 noname -0.2634 20 C14 6.8312 -18.0219 -0.1591 C.2 1 noname 0.0346 21 C15 5.3923 -16.1350 0.4218 C.2 1 noname 0.0426 22 N4 5.8533 -16.4950 12.0951 N.2 1 noname -0.2631 23 C16 5.7602 -17.1619 -0.4700 C.2 1 noname 0.0550 24 O3 4.3393 -15.3390 0.0639 O.3 1 noname -0.2657 25 C17 5.5742 -16.4230 13.3431 C.2 1 noname 0.0303 26 O4 5.0722 -17.2918 -1.6359 O.3 1 noname -0.2611 27 C18 3.8073 -14.3270 0.9229 C.3 1 noname 0.0424 28 C19 5.4242 -15.2190 14.0131 C.2 1 noname 0.0134 29 C20 4.4582 -18.5427 -1.9588 C.3 1 noname 0.0547 30 C21 5.3612 -13.9560 13.3671 C.2 1 noname 0.0583 31 C22 5.3252 -15.2580 15.4220 C.2 1 noname -0.0081 32 C23 3.5902 -18.3727 -3.2137 C.3 1 noname -0.0162 33 F2 5.4351 -13.8300 12.0692 F 1 noname -0.1588 34 C24 5.2082 -12.7781 14.1212 C.2 1 noname 0.0479 35 C25 5.1732 -14.0790 16.1710 C.2 1 noname -0.0059 36 C26 2.6522 -17.1587 -3.0897 C.3 1 noname 0.0004 37 C27 5.1151 -12.8370 15.5211 C.2 1 noname 0.0431 38 N5 1.9272 -17.1527 -1.8017 N.3 1 noname -0.3031 39 F3 4.9741 -11.7420 16.2141 F 1 noname -0.1629 40 C28 1.3572 -15.8137 -1.5517 C.3 1 noname -0.0018 41 C29 0.8582 -18.1736 -1.7867 C.3 1 noname -0.0018 42 C30 0.7022 -15.7687 -0.1637 C.3 1 noname -0.0403 43 C31 0.1712 -18.2065 -0.4137 C.3 1 noname -0.0403 44 C32 -0.4067 -16.8256 -0.0757 C.3 1 noname -0.0509 45 H1 7.6113 -14.5223 8.3841 H 1 noname 0.0671 46 H2 6.2764 -17.8280 5.1044 H 1 noname 0.0651 47 H3 5.7514 -18.1679 7.4182 H 1 noname 0.0640 48 H4 6.3023 -15.6741 9.9461 H 1 noname 0.1385 49 H5 9.5061 -17.5190 4.2825 H 1 noname 0.0666 50 H6 5.8352 -15.2411 2.2817 H 1 noname 0.0659 51 H7 10.0560 -19.2408 2.6616 H 1 noname 0.0840 52 H8 5.9193 -18.4249 11.9771 H 1 noname 0.1604 53 H9 7.0981 -18.7588 -0.8130 H 1 noname 0.0674 54 H10 5.4732 -17.2729 13.8481 H 1 noname 0.0860 55 H11 2.9713 -13.8420 0.4189 H 1 noname 0.0535 56 H12 3.4473 -14.7720 1.8518 H 1 noname 0.0535 57 H13 4.5682 -13.5780 1.1439 H 1 noname 0.0535 58 H14 5.2161 -19.3036 -2.1508 H 1 noname 0.0572 59 H15 3.8232 -18.8697 -1.1329 H 1 noname 0.0572 60 H16 5.3651 -16.1509 15.9160 H 1 noname 0.0631 61 H17 4.2391 -18.2256 -4.0766 H 1 noname 0.0303 62 H18 3.0052 -19.2786 -3.3697 H 1 noname 0.0303 63 H19 5.1631 -11.8731 13.6492 H 1 noname 0.0684 64 H20 5.1071 -14.1300 17.1880 H 1 noname 0.0653 65 H21 3.2691 -16.2618 -3.1596 H 1 noname 0.0431 66 H22 1.9472 -17.1567 -3.9226 H 1 noname 0.0431 67 H23 0.6162 -15.5687 -2.3136 H 1 noname 0.0430 68 H24 2.1521 -15.0667 -1.5787 H 1 noname 0.0430 69 H25 0.1172 -17.9555 -2.5576 H 1 noname 0.0430 70 H26 1.2832 -19.1595 -1.9746 H 1 noname 0.0430 71 H27 1.4581 -15.9707 0.5972 H 1 noname 0.0279 72 H28 0.2782 -14.7797 0.0082 H 1 noname 0.0279 73 H29 0.9011 -18.4905 0.3462 H 1 noname 0.0279 74 H30 -0.6327 -18.9424 -0.4267 H 1 noname 0.0279 75 H31 -0.8187 -16.8396 0.9342 H 1 noname 0.0267 76 H32 -1.1997 -16.5805 -0.7826 H 1 noname 0.0267 @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 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 1 31 18 52 1 32 20 23 1 33 20 53 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 54 1 41 26 29 1 42 27 55 1 43 27 56 1 44 27 57 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 58 1 49 29 59 1 50 30 33 1 51 30 34 1 52 31 35 2 53 31 60 1 54 32 36 1 55 32 61 1 56 32 62 1 57 34 37 2 58 34 63 1 59 35 37 1 60 35 64 1 61 36 38 1 62 36 65 1 63 36 66 1 64 37 39 1 65 38 40 1 66 38 41 1 67 40 42 1 68 40 67 1 69 40 68 1 70 41 43 1 71 41 69 1 72 41 70 1 73 42 44 1 74 42 71 1 75 42 72 1 76 43 44 1 77 43 73 1 78 43 74 1 79 44 75 1 80 44 76 1 @SUBSTRUCTURE 1 noname 1