@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441414 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 12.8076 0.7916 -2.7286 F 1 noname -0.1536 2 C1 12.5056 -0.2983 -3.3776 C.2 1 noname 0.0618 3 C2 11.6835 -1.2773 -2.7855 C.2 1 noname 0.0517 4 C3 13.0195 -0.4893 -4.6735 C.2 1 noname 0.0267 5 O1 11.1864 -1.0302 -1.5315 O.3 1 noname -0.1902 6 C4 11.3774 -2.4452 -3.5165 C.2 1 noname -0.0011 7 C5 12.7025 -1.6512 -5.4095 C.2 1 noname -0.0136 8 C6 10.8984 -2.0112 -0.6244 C.2 1 noname 0.0164 9 C7 11.8874 -2.6292 -4.8115 C.2 1 noname -0.0275 10 N1 13.1624 -1.9172 -6.6625 N.3 1 noname -0.1258 11 C8 9.5773 -2.1801 -0.1594 C.2 1 noname 0.0038 12 C9 11.9283 -2.8311 -0.1254 C.2 1 noname -0.0059 13 C10 13.4824 -1.0261 -7.6394 C.2 1 noname 0.1436 14 C11 9.3243 -3.1941 0.7986 C.2 1 noname 0.0407 15 C12 8.5073 -1.3871 -0.6223 C.2 1 noname 0.0234 16 C13 11.6223 -3.8171 0.8236 C.2 1 noname -0.0051 17 O2 13.3784 0.2108 -7.4714 O.2 1 noname -0.2543 18 C14 13.9094 -1.5171 -8.8844 C.2 1 noname 0.1052 19 N2 10.3442 -3.9660 1.2496 N.2 1 noname -0.2634 20 C15 8.0202 -3.4020 1.2756 C.2 1 noname 0.0346 21 C16 7.1942 -1.5960 -0.1493 C.2 1 noname 0.0426 22 N3 13.8783 -2.8471 -9.1503 N.2 1 noname -0.1770 23 N4 14.3604 -0.6830 -9.8523 N.2 1 noname -0.1902 24 C17 6.9602 -2.6140 0.7987 C.2 1 noname 0.0550 25 O3 6.1231 -0.8540 -0.5623 O.3 1 noname -0.2657 26 C18 14.2693 -3.4001 -10.3323 C.2 1 noname 0.0455 27 C19 14.7703 -1.1450 -11.0553 C.2 1 noname 0.0292 28 O4 5.7151 -2.8589 1.2847 O.3 1 noname -0.2611 29 C20 6.2351 0.1920 -1.5302 C.3 1 noname 0.0424 30 C21 14.1833 -4.8180 -10.4973 C.2 1 noname -0.0324 31 C22 14.7343 -2.5170 -11.3313 C.2 1 noname 0.0235 32 C23 4.7501 -3.4558 0.4147 C.3 1 noname 0.0547 33 C24 13.6582 -5.6210 -9.4542 C.2 1 noname -0.0157 34 C25 14.6053 -5.4810 -11.6782 C.2 1 noname -0.0157 35 C26 3.5250 -3.8838 1.2347 C.3 1 noname -0.0162 36 C27 13.5552 -7.0170 -9.5822 C.2 1 noname 0.0000 37 C28 14.5052 -6.8770 -11.8102 C.2 1 noname 0.0000 38 C29 3.9320 -4.7588 2.4328 C.3 1 noname 0.0004 39 C30 13.9781 -7.6470 -10.7621 C.2 1 noname 0.0328 40 N5 4.8059 -5.8707 2.0128 N.3 1 noname -0.3031 41 F2 13.8851 -8.9410 -10.8841 F 1 noname -0.1645 42 C31 4.0949 -6.8917 1.2319 C.3 1 noname -0.0017 43 C32 5.3329 -6.6097 3.1649 C.3 1 noname -0.0017 44 C33 4.9989 -8.1256 1.3029 C.3 1 noname -0.0392 45 C34 5.8419 -7.9237 2.5679 C.3 1 noname -0.0392 46 H1 13.6285 0.2237 -5.0755 H 1 noname 0.0671 47 H2 10.7754 -3.1612 -3.1094 H 1 noname 0.0651 48 H3 11.6534 -3.4812 -5.3234 H 1 noname 0.0640 49 H4 13.2314 -2.8531 -6.9074 H 1 noname 0.1375 50 H5 12.8883 -2.7101 -0.4483 H 1 noname 0.0666 51 H6 8.6832 -0.6550 -1.3113 H 1 noname 0.0659 52 H7 12.3582 -4.4180 1.1946 H 1 noname 0.0840 53 H8 7.8381 -4.1340 1.9636 H 1 noname 0.0674 54 H9 15.1053 -0.4899 -11.7622 H 1 noname 0.0840 55 H10 5.2500 0.6320 -1.6882 H 1 noname 0.0535 56 H11 6.9130 0.9680 -1.1722 H 1 noname 0.0535 57 H12 6.6000 -0.2069 -2.4772 H 1 noname 0.0535 58 H13 15.0442 -2.8480 -12.2443 H 1 noname 0.0661 59 H14 4.4360 -2.7458 -0.3512 H 1 noname 0.0572 60 H15 5.1730 -4.3378 -0.0701 H 1 noname 0.0572 61 H16 13.3412 -5.1950 -8.5822 H 1 noname 0.0630 62 H17 14.9932 -4.9590 -12.4622 H 1 noname 0.0630 63 H18 3.0150 -2.9947 1.6048 H 1 noname 0.0303 64 H19 2.8410 -4.4398 0.5928 H 1 noname 0.0303 65 H20 13.1701 -7.5700 -8.8151 H 1 noname 0.0653 66 H21 14.8172 -7.3270 -12.6722 H 1 noname 0.0653 67 H22 4.4739 -4.1337 3.1439 H 1 noname 0.0431 68 H23 3.0349 -5.1417 2.9219 H 1 noname 0.0431 69 H24 3.9548 -6.5706 0.1989 H 1 noname 0.0430 70 H25 3.1288 -7.1217 1.6849 H 1 noname 0.0430 71 H26 6.1409 -6.0576 3.6459 H 1 noname 0.0430 72 H27 4.5398 -6.8187 3.8859 H 1 noname 0.0430 73 H28 4.4008 -9.0356 1.3710 H 1 noname 0.0280 74 H29 5.6488 -8.1666 0.4280 H 1 noname 0.0280 75 H30 6.8949 -7.8267 2.3010 H 1 noname 0.0280 76 H31 5.7058 -8.7467 3.2700 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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 2 31 18 23 1 32 20 24 1 33 20 53 1 34 21 25 1 35 21 24 2 36 22 26 1 37 23 27 2 38 24 28 1 39 25 29 1 40 26 30 1 41 26 31 2 42 27 31 1 43 27 54 1 44 28 32 1 45 29 55 1 46 29 56 1 47 29 57 1 48 30 33 2 49 30 34 1 50 31 58 1 51 32 35 1 52 32 59 1 53 32 60 1 54 33 36 1 55 33 61 1 56 34 37 2 57 34 62 1 58 35 38 1 59 35 63 1 60 35 64 1 61 36 39 2 62 36 65 1 63 37 39 1 64 37 66 1 65 38 40 1 66 38 67 1 67 38 68 1 68 39 41 1 69 40 42 1 70 40 43 1 71 42 44 1 72 42 69 1 73 42 70 1 74 43 45 1 75 43 71 1 76 43 72 1 77 44 45 1 78 44 73 1 79 44 74 1 80 45 75 1 81 45 76 1 @SUBSTRUCTURE 1 noname 1