@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439778 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 25.2499 -15.2745 5.7200 F 1 noname -0.1536 2 C1 24.7349 -16.3714 6.2030 C.2 1 noname 0.0621 3 C2 24.4948 -17.4773 5.3631 C.2 1 noname 0.0523 4 C3 24.4319 -16.4393 7.5750 C.2 1 noname 0.0275 5 O1 24.7878 -17.3542 4.0272 O.3 1 noname -0.1901 6 C4 23.9328 -18.6462 5.9201 C.2 1 noname -0.0008 7 C5 23.8649 -17.6072 8.1290 C.2 1 noname -0.0130 8 C6 25.1337 -18.4081 3.2263 C.2 1 noname 0.0164 9 C7 23.6298 -18.7111 7.2901 C.2 1 noname -0.0266 10 N1 23.5618 -17.7551 9.4460 N.3 1 noname -0.1294 11 C8 24.3607 -18.7151 2.0864 C.2 1 noname 0.0038 12 C9 26.2796 -19.1731 3.5213 C.2 1 noname -0.0059 13 C10 23.1358 -16.7952 10.3090 C.2 1 noname 0.0847 14 C11 24.7526 -19.8140 1.2805 C.2 1 noname 0.0407 15 C12 23.2147 -17.9741 1.7295 C.2 1 noname 0.0234 16 C13 26.6245 -20.2449 2.6874 C.2 1 noname -0.0051 17 O2 22.9668 -15.6032 9.9670 O.2 1 noname -0.2617 18 N2 22.8538 -17.1111 11.5869 N.3 1 noname 0.0752 19 N3 25.8575 -20.5299 1.6065 N.2 1 noname -0.2634 20 C14 23.9986 -20.1649 0.1486 C.2 1 noname 0.0346 21 C15 22.4687 -18.3190 0.5896 C.2 1 noname 0.0426 22 N4 22.9697 -18.2900 12.0280 N.2 1 noname -0.2662 23 C16 22.8467 -19.4339 -0.1913 C.2 1 noname 0.0550 24 O3 21.3857 -17.5591 0.2746 O.3 1 noname -0.2657 25 C17 22.7017 -18.6039 13.2399 C.2 1 noname 0.0137 26 O4 22.1407 -19.8349 -1.2832 O.3 1 noname -0.2611 27 C18 21.4397 -16.7570 -0.9072 C.3 1 noname 0.0424 28 C19 22.8286 -19.8968 13.7129 C.2 1 noname -0.0332 29 C20 20.7697 -20.2168 -1.1291 C.3 1 noname 0.0547 30 C21 23.2336 -20.9647 12.8800 C.2 1 noname -0.0369 31 C22 22.5436 -20.1677 15.0689 C.2 1 noname -0.0369 32 C23 20.2077 -20.6777 -2.4800 C.3 1 noname -0.0162 33 C24 23.3515 -22.2686 13.3920 C.2 1 noname -0.0543 34 C25 22.6606 -21.4716 15.5819 C.2 1 noname -0.0543 35 C26 20.2906 -19.5677 -3.5409 C.3 1 noname 0.0004 36 C27 23.0645 -22.5225 14.7430 C.2 1 noname -0.0530 37 N5 19.6296 -18.3288 -3.0898 N.3 1 noname -0.3031 38 C28 18.1756 -18.4697 -2.9368 C.3 1 noname -0.0017 39 C29 19.7755 -17.2528 -4.0777 C.3 1 noname -0.0017 40 C30 17.6556 -17.0288 -2.9228 C.3 1 noname -0.0392 41 C31 18.7166 -16.2228 -3.6797 C.3 1 noname -0.0392 42 H1 24.6318 -15.6353 8.1710 H 1 noname 0.0671 43 H2 23.7388 -19.4541 5.3282 H 1 noname 0.0651 44 H3 23.2288 -19.5680 7.6731 H 1 noname 0.0640 45 H4 23.6108 -18.6540 9.8060 H 1 noname 0.1385 46 H5 26.8535 -18.9510 4.3353 H 1 noname 0.0666 47 H6 22.9217 -17.1751 2.2935 H 1 noname 0.0659 48 H7 27.4494 -20.8099 2.8914 H 1 noname 0.0840 49 H8 22.5478 -16.4091 12.1809 H 1 noname 0.1604 50 H9 24.2796 -20.9619 -0.4243 H 1 noname 0.0674 51 H10 22.3917 -17.8899 13.8579 H 1 noname 0.0859 52 H11 20.4737 -16.2730 -1.0481 H 1 noname 0.0535 53 H12 22.2086 -15.9911 -0.8041 H 1 noname 0.0535 54 H13 21.6566 -17.3690 -1.7831 H 1 noname 0.0535 55 H14 20.6956 -21.0427 -0.4201 H 1 noname 0.0572 56 H15 20.1707 -19.3818 -0.7651 H 1 noname 0.0572 57 H16 23.4455 -20.7987 11.8951 H 1 noname 0.0629 58 H17 22.2486 -19.4157 15.6929 H 1 noname 0.0629 59 H18 20.7786 -21.5406 -2.8259 H 1 noname 0.0303 60 H19 19.1677 -20.9777 -2.3490 H 1 noname 0.0303 61 H20 23.6445 -23.0315 12.7811 H 1 noname 0.0622 62 H21 22.4526 -21.6546 16.5639 H 1 noname 0.0622 63 H22 21.3425 -19.3547 -3.7338 H 1 noname 0.0431 64 H23 19.8326 -19.9247 -4.4648 H 1 noname 0.0431 65 H24 23.1504 -23.4684 15.1140 H 1 noname 0.0622 66 H25 17.9246 -18.9796 -2.0068 H 1 noname 0.0430 67 H26 17.7466 -19.0047 -3.7867 H 1 noname 0.0430 68 H27 20.7754 -16.8198 -4.0407 H 1 noname 0.0430 69 H28 19.5645 -17.6207 -5.0847 H 1 noname 0.0430 70 H29 16.6846 -16.9637 -3.4137 H 1 noname 0.0280 71 H30 17.5815 -16.6698 -1.8948 H 1 noname 0.0280 72 H31 19.1535 -15.4718 -3.0207 H 1 noname 0.0280 73 H32 18.2915 -15.7448 -4.5636 H 1 noname 0.0280 @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 42 1 8 5 8 1 9 6 9 2 10 6 43 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 44 1 16 10 13 1 17 10 45 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 46 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 47 1 28 16 19 2 29 16 48 1 30 18 22 1 31 18 49 1 32 20 23 1 33 20 50 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 51 1 41 26 29 1 42 27 52 1 43 27 53 1 44 27 54 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 55 1 49 29 56 1 50 30 33 1 51 30 57 1 52 31 34 2 53 31 58 1 54 32 35 1 55 32 59 1 56 32 60 1 57 33 36 2 58 33 61 1 59 34 36 1 60 34 62 1 61 35 37 1 62 35 63 1 63 35 64 1 64 36 65 1 65 37 38 1 66 37 39 1 67 38 40 1 68 38 66 1 69 38 67 1 70 39 41 1 71 39 68 1 72 39 69 1 73 40 41 1 74 40 70 1 75 40 71 1 76 41 72 1 77 41 73 1 @SUBSTRUCTURE 1 noname 1