@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448964 78 80 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.9840 -9.5481 -6.3588 Cl 1 noname -0.0843 2 C1 6.7179 -11.0100 -5.9298 C.2 1 noname -0.0112 3 C2 6.2739 -11.7139 -4.7947 C.2 1 noname -0.0213 4 C3 7.7758 -11.5250 -6.6997 C.2 1 noname -0.0269 5 C4 6.8708 -12.9358 -4.4137 C.2 1 noname -0.0422 6 C5 8.3878 -12.7339 -6.3296 C.2 1 noname -0.0497 7 C6 7.9377 -13.4298 -5.1946 C.2 1 noname -0.0517 8 C7 6.4378 -13.7218 -3.2227 C.3 1 noname 0.0052 9 C8 5.0188 -13.4117 -2.6557 C.3 1 noname 0.0493 10 C9 7.4567 -13.6168 -2.0717 C.3 1 noname -0.0302 11 N1 4.9348 -12.1637 -1.9336 N.3 1 noname -0.0589 12 C10 4.5118 -14.5836 -1.8797 C.2 1 noname -0.0428 13 C11 7.4217 -12.2537 -1.3346 C.3 1 noname 0.0513 14 C12 6.0707 -11.6257 -1.3556 C.2 1 noname 0.0489 15 C13 3.6758 -11.4457 -1.7336 C.3 1 noname 0.0389 16 C14 3.9538 -15.6785 -2.5725 C.2 1 noname -0.0415 17 C15 4.6098 -14.6635 -0.4736 C.2 1 noname -0.0415 18 C16 7.8196 -12.4607 0.1582 C.3 1 noname 0.0471 19 C17 8.4296 -11.2688 -1.9796 C.3 1 noname -0.0507 20 O1 5.9796 -10.5267 -0.7596 O.2 1 noname -0.2922 21 C18 2.4608 -11.6196 -2.7155 C.3 1 noname -0.0208 22 C19 3.2508 -11.5846 -0.2426 C.3 1 noname 0.0743 23 C20 3.4747 -16.8054 -1.8835 C.2 1 noname -0.0245 24 C21 4.1337 -15.7864 0.2223 C.2 1 noname -0.0245 25 C22 9.0935 -13.0836 0.4183 C.2 1 noname 0.1353 26 C23 2.8187 -11.1626 -4.1484 C.3 1 noname -0.0586 27 C24 1.8337 -13.0315 -2.7745 C.3 1 noname -0.0586 28 C25 1.3297 -10.6656 -2.2635 C.3 1 noname -0.0586 29 S1 2.8157 -10.0086 0.5333 S 1 noname 0.0482 30 C26 3.5607 -16.8614 -0.4805 C.2 1 noname -0.0122 31 O2 9.8374 -13.4796 -0.4626 O.2 1 noname -0.2556 32 O3 9.4764 -13.2506 1.6683 O.3 1 noname -0.2186 33 O4 1.2438 -10.0386 0.7713 O.2 1 noname -0.1902 34 O5 3.5287 -8.7956 -0.2076 O.2 1 noname -0.1902 35 C27 3.4977 -10.0016 2.2113 C.3 1 noname 0.0709 36 Cl2 2.9866 -18.2153 0.3544 Cl 1 noname -0.0846 37 C28 3.0367 -8.7126 2.9143 C.3 1 noname -0.0437 38 C29 2.9826 -11.2205 2.9963 C.3 1 noname -0.0437 39 C30 5.0356 -10.0255 2.1713 C.3 1 noname -0.0437 40 H1 5.5258 -11.3209 -4.2297 H 1 noname 0.0641 41 H2 8.1097 -11.0259 -7.5256 H 1 noname 0.0638 42 H3 9.1587 -13.1058 -6.8836 H 1 noname 0.0623 43 H4 8.3916 -14.3067 -4.9366 H 1 noname 0.0625 44 H5 6.4338 -14.7647 -3.5486 H 1 noname 0.0372 45 H6 4.3898 -13.3196 -3.5326 H 1 noname 0.0529 46 H7 8.4596 -13.8097 -2.4536 H 1 noname 0.0284 47 H8 7.2316 -14.4097 -1.3587 H 1 noname 0.0284 48 H9 3.9267 -10.3937 -1.8776 H 1 noname 0.0491 49 H10 3.8897 -15.6545 -3.5914 H 1 noname 0.0626 50 H11 5.0397 -13.9065 0.0513 H 1 noname 0.0626 51 H12 7.0606 -13.0726 0.6462 H 1 noname 0.0383 52 H13 7.8335 -11.4897 0.6583 H 1 noname 0.0383 53 H14 8.5355 -10.3808 -1.3535 H 1 noname 0.0241 54 H15 8.0936 -10.9537 -2.9655 H 1 noname 0.0241 55 H16 9.4075 -11.7367 -2.0845 H 1 noname 0.0241 56 H17 4.0717 -11.9936 0.3383 H 1 noname 0.0480 57 H18 2.4107 -12.2685 -0.1406 H 1 noname 0.0480 58 H19 3.0687 -17.5804 -2.4095 H 1 noname 0.0638 59 H20 4.2127 -15.8154 1.2403 H 1 noname 0.0638 60 H21 3.3317 -10.2006 -4.1164 H 1 noname 0.0236 61 H22 1.9107 -11.0546 -4.7443 H 1 noname 0.0236 62 H23 3.4517 -11.8885 -4.6493 H 1 noname 0.0236 63 H24 0.7957 -12.9635 -3.1024 H 1 noname 0.0236 64 H25 2.3536 -13.6605 -3.4914 H 1 noname 0.0236 65 H26 1.8547 -13.5065 -1.7955 H 1 noname 0.0236 66 H27 0.5527 -10.6076 -3.0274 H 1 noname 0.0236 67 H28 0.8707 -11.0386 -1.3495 H 1 noname 0.0236 68 H29 1.7247 -9.6636 -2.0905 H 1 noname 0.0236 69 H30 10.3513 -13.6825 1.7553 H 1 noname 0.2213 70 H31 3.4366 -8.6755 3.9283 H 1 noname 0.0249 71 H32 3.3906 -7.8455 2.3564 H 1 noname 0.0249 72 H33 1.9477 -8.6865 2.9563 H 1 noname 0.0249 73 H34 3.3625 -11.1924 4.0173 H 1 noname 0.0249 74 H35 1.8926 -11.2074 3.0204 H 1 noname 0.0249 75 H36 3.3156 -12.1404 2.5173 H 1 noname 0.0249 76 H37 5.4345 -9.9245 3.1814 H 1 noname 0.0249 77 H38 5.3885 -10.9635 1.7454 H 1 noname 0.0249 78 H39 5.3995 -9.1995 1.5594 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 41 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 42 1 12 7 43 1 13 8 9 1 14 8 10 1 15 8 44 1 16 9 11 1 17 9 12 1 18 9 45 1 19 10 13 1 20 10 46 1 21 10 47 1 22 11 14 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 19 1 28 13 14 1 29 14 20 2 30 15 21 1 31 15 22 1 32 15 48 1 33 16 23 1 34 16 49 1 35 17 24 2 36 17 50 1 37 18 25 1 38 18 51 1 39 18 52 1 40 19 53 1 41 19 54 1 42 19 55 1 43 21 26 1 44 21 27 1 45 21 28 1 46 22 29 1 47 22 56 1 48 22 57 1 49 23 30 2 50 23 58 1 51 24 30 1 52 24 59 1 53 25 31 2 54 25 32 1 55 26 60 1 56 26 61 1 57 26 62 1 58 27 63 1 59 27 64 1 60 27 65 1 61 28 66 1 62 28 67 1 63 28 68 1 64 29 33 2 65 29 34 2 66 29 35 1 67 30 36 1 68 32 69 1 69 35 37 1 70 35 38 1 71 35 39 1 72 37 70 1 73 37 71 1 74 37 72 1 75 38 73 1 76 38 74 1 77 38 75 1 78 39 76 1 79 39 77 1 80 39 78 1 @SUBSTRUCTURE 1 noname 1