@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442155 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 8.7962 -2.3937 3.7252 F 1 noname -0.1655 2 C1 9.9102 -1.7226 3.6602 C.2 1 noname 0.0244 3 C2 10.0392 -0.6545 2.7572 C.2 1 noname -0.0013 4 C3 10.9892 -2.0656 4.4923 C.2 1 noname -0.0013 5 C4 11.2422 0.0695 2.6913 C.2 1 noname -0.0194 6 C5 12.1892 -1.3385 4.4214 C.2 1 noname -0.0194 7 C6 12.3382 -0.2534 3.5254 C.2 1 noname -0.0254 8 C7 13.6282 0.4986 3.4544 C.3 1 noname 0.3147 9 F2 14.0882 0.7796 4.7225 F 1 noname -0.1939 10 F3 13.4572 1.7507 2.8944 F 1 noname -0.1939 11 C8 14.6612 -0.3023 2.7394 C.2 1 noname 0.0459 12 N1 15.1042 -1.4543 3.3075 N.2 1 noname -0.2384 13 C9 15.1972 0.0756 1.4914 C.2 1 noname -0.0034 14 C10 16.0312 -2.2473 2.7275 C.2 1 noname 0.0881 15 C11 16.1662 -0.7503 0.8874 C.2 1 noname 0.0466 16 N2 16.5442 -1.8793 1.5315 N.2 1 noname -0.2360 17 N3 16.4142 -3.3753 3.3556 N.3 1 noname -0.0668 18 N4 16.7901 -0.5502 -0.3034 N.3 1 noname 0.0308 19 C12 17.3802 -4.2774 2.8316 C.3 1 noname 0.0144 20 C13 16.6591 0.4667 -1.1955 C.2 1 noname 0.0280 21 C14 17.7002 -5.3383 3.8967 C.3 1 noname -0.0348 22 C15 16.8771 -4.9553 1.5356 C.3 1 noname -0.0348 23 N5 15.8210 1.5218 -1.0264 N.2 1 noname -0.2569 24 C16 17.4461 0.4148 -2.3595 C.2 1 noname -0.0140 25 C17 18.8622 -6.2424 3.4397 C.3 1 noname -0.0255 26 C18 17.4551 -6.3703 1.3356 C.3 1 noname -0.0255 27 C19 15.6939 2.5369 -1.9154 C.2 1 noname 0.0032 28 C20 17.3530 1.4469 -3.3135 C.2 1 noname -0.0139 29 C21 18.8731 -6.4793 1.9157 C.3 1 noname 0.0542 30 C22 16.4619 2.5310 -3.0934 C.2 1 noname -0.0445 31 C23 18.1340 1.4199 -4.4875 C.2 1 noname -0.0408 32 O1 19.7121 -5.5212 1.2817 O.3 1 noname -0.3930 33 C24 16.3648 3.5671 -4.0434 C.2 1 noname -0.0392 34 C25 18.0319 2.4580 -5.4295 C.2 1 noname -0.0502 35 C26 17.1498 3.5291 -5.2074 C.2 1 noname -0.0543 36 H1 9.2611 -0.4024 2.1463 H 1 noname 0.0653 37 H2 10.9052 -2.8425 5.1484 H 1 noname 0.0653 38 H3 11.3162 0.8366 2.0223 H 1 noname 0.0628 39 H4 12.9642 -1.6024 5.0314 H 1 noname 0.0628 40 H5 14.8771 0.9297 1.0424 H 1 noname 0.0677 41 H6 16.0191 -3.5693 4.2187 H 1 noname 0.1315 42 H7 17.4271 -1.2382 -0.5494 H 1 noname 0.1372 43 H8 18.3012 -3.7303 2.6157 H 1 noname 0.0469 44 H9 16.8131 -5.9513 4.0667 H 1 noname 0.0283 45 H10 17.9761 -4.8523 4.8328 H 1 noname 0.0283 46 H11 15.7890 -5.0303 1.5547 H 1 noname 0.0283 47 H12 17.1671 -4.3353 0.6876 H 1 noname 0.0283 48 H13 18.0840 -0.3701 -2.5074 H 1 noname 0.0662 49 H14 18.7691 -7.2024 3.9488 H 1 noname 0.0293 50 H15 19.8072 -5.7863 3.7348 H 1 noname 0.0293 51 H16 16.8130 -7.0943 1.8407 H 1 noname 0.0293 52 H17 17.4761 -6.6033 0.2716 H 1 noname 0.0293 53 H18 15.0418 3.2980 -1.7193 H 1 noname 0.0846 54 H19 19.2701 -7.4743 1.7127 H 1 noname 0.0600 55 H20 18.7810 0.6489 -4.6625 H 1 noname 0.0629 56 H21 20.6431 -5.5352 1.5858 H 1 noname 0.2104 57 H22 15.7267 4.3512 -3.8934 H 1 noname 0.0629 58 H23 18.6009 2.4351 -6.2765 H 1 noname 0.0622 59 H24 17.0787 4.2812 -5.8944 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 37 1 8 5 7 2 9 5 38 1 10 6 7 1 11 6 39 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 11 1 16 11 12 2 17 11 13 1 18 12 14 1 19 13 15 2 20 13 40 1 21 14 16 2 22 14 17 1 23 15 18 1 24 15 16 1 25 17 19 1 26 17 41 1 27 18 20 1 28 18 42 1 29 19 21 1 30 19 22 1 31 19 43 1 32 20 23 1 33 20 24 2 34 21 25 1 35 21 44 1 36 21 45 1 37 22 26 1 38 22 46 1 39 22 47 1 40 23 27 2 41 24 28 1 42 24 48 1 43 25 29 1 44 25 49 1 45 25 50 1 46 26 29 1 47 26 51 1 48 26 52 1 49 27 30 1 50 27 53 1 51 28 31 2 52 28 30 1 53 29 32 1 54 29 54 1 55 30 33 2 56 31 34 1 57 31 55 1 58 32 56 1 59 33 35 1 60 33 57 1 61 34 35 2 62 34 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1