@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446210 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.0704 -5.5390 1.4274 Cl 1 noname -0.0649 2 C1 0.5176 -4.9609 1.2744 C.2 1 noname 0.0372 3 C2 1.4025 -5.4488 0.2854 C.2 1 noname 0.0571 4 C3 0.9525 -3.9698 2.1725 C.2 1 noname -0.0143 5 F1 1.0065 -6.3849 -0.5375 F 1 noname -0.1561 6 C4 2.7256 -4.9458 0.1905 C.2 1 noname 0.0088 7 C5 2.2596 -3.4697 2.0916 C.2 1 noname -0.0540 8 C6 3.1355 -3.9557 1.1106 C.2 1 noname -0.0387 9 C7 3.6746 -5.4598 -0.8454 C.3 1 noname 0.0304 10 C8 4.7626 -6.4578 -0.3704 C.3 1 noname 0.0963 11 C9 4.4866 -4.3846 -1.6244 C.3 1 noname 0.0904 12 C10 5.3776 -6.1867 0.9526 C.2 1 noname 0.1359 13 C11 4.2705 -7.8188 -0.1013 C.2 1 noname 0.0115 14 C12 5.7696 -6.3537 -1.5324 C.3 1 noname 0.0269 15 N1 5.8666 -4.9026 -1.7264 N.3 1 noname -0.3015 16 C13 3.9175 -4.1006 -2.9565 C.2 1 noname 0.1396 17 O1 6.0185 -5.1486 1.2287 O.2 1 noname -0.2715 18 N2 5.2245 -7.2107 1.8088 N.3 1 noname -0.1323 19 C14 4.5645 -8.1998 1.2047 C.2 1 noname 0.0073 20 C15 3.5954 -8.7178 -0.9423 C.2 1 noname 0.0141 21 C16 7.1466 -7.0117 -1.2893 C.3 1 noname -0.0314 22 O2 2.7564 -3.6355 -3.0034 O.2 1 noname -0.2694 23 N3 4.6625 -4.3725 -4.0605 N.3 1 noname -0.1240 24 C17 4.1974 -9.4568 1.7068 C.2 1 noname 0.0002 25 N4 3.2474 -9.9338 -0.4432 N.2 1 noname -0.2535 26 C18 8.0966 -7.0116 -2.5124 C.3 1 noname -0.0367 27 C19 4.3574 -4.2465 -5.3835 C.2 1 noname 0.0285 28 C20 3.5203 -10.3258 0.8318 C.2 1 noname 0.0050 29 C21 8.5466 -5.5845 -2.8814 C.3 1 noname -0.0601 30 C22 9.3476 -7.8256 -2.1313 C.3 1 noname -0.0601 31 C23 7.4416 -7.6736 -3.7394 C.3 1 noname -0.0601 32 C24 5.3814 -4.6024 -6.2885 C.2 1 noname 0.0394 33 C25 3.1163 -3.8054 -5.8945 C.2 1 noname -0.0101 34 O3 6.5714 -5.0284 -5.7595 O.3 1 noname -0.2692 35 C26 5.1543 -4.5114 -7.6775 C.2 1 noname 0.0294 36 C27 2.8992 -3.7233 -7.2795 C.2 1 noname -0.0101 37 C28 7.6804 -5.4394 -6.5624 C.3 1 noname 0.0424 38 C29 3.9152 -4.0743 -8.1915 C.2 1 noname 0.0034 39 C30 3.6922 -3.9892 -9.5836 C.2 1 noname 0.0844 40 O4 4.5802 -4.2932 -10.4126 O.2 1 noname -0.2597 41 O5 2.5071 -3.5742 -10.0825 O.3 1 noname -0.2191 42 H1 0.3254 -3.6077 2.8926 H 1 noname 0.0639 43 H2 2.5745 -2.7547 2.7466 H 1 noname 0.0623 44 H3 4.0826 -3.5806 1.0716 H 1 noname 0.0626 45 H4 3.0935 -6.0057 -1.5944 H 1 noname 0.0389 46 H5 4.5335 -3.4415 -1.0804 H 1 noname 0.0569 47 H6 5.3185 -6.7977 -2.4214 H 1 noname 0.0479 48 H7 6.3566 -4.5505 -0.8993 H 1 noname 0.1233 49 H8 5.5635 -7.2346 2.7169 H 1 noname 0.1371 50 H9 3.3734 -8.4677 -1.9053 H 1 noname 0.0843 51 H10 6.9746 -8.0467 -0.9943 H 1 noname 0.0288 52 H11 7.6476 -6.5026 -0.4652 H 1 noname 0.0288 53 H12 5.5524 -4.7115 -3.8744 H 1 noname 0.1372 54 H13 4.4174 -9.7317 2.6639 H 1 noname 0.0655 55 H14 3.2352 -11.2518 1.1518 H 1 noname 0.0839 56 H15 8.9045 -5.0664 -1.9903 H 1 noname 0.0236 57 H16 7.7195 -5.0244 -3.3143 H 1 noname 0.0236 58 H17 9.3536 -5.6274 -3.6133 H 1 noname 0.0236 59 H18 9.0625 -8.8486 -1.8822 H 1 noname 0.0236 60 H19 9.8366 -7.3726 -1.2672 H 1 noname 0.0236 61 H20 10.0496 -7.8466 -2.9653 H 1 noname 0.0236 62 H21 6.6344 -7.0486 -4.1214 H 1 noname 0.0236 63 H22 7.0395 -8.6486 -3.4643 H 1 noname 0.0236 64 H23 8.1806 -7.8036 -4.5304 H 1 noname 0.0236 65 H24 2.3542 -3.5473 -5.2714 H 1 noname 0.0640 66 H25 5.9023 -4.7724 -8.3225 H 1 noname 0.0659 67 H26 1.9891 -3.4052 -7.6175 H 1 noname 0.0631 68 H27 8.5004 -5.7333 -5.9074 H 1 noname 0.0535 69 H28 7.4034 -6.2924 -7.1834 H 1 noname 0.0535 70 H29 8.0144 -4.6163 -7.1964 H 1 noname 0.0535 71 H30 2.4790 -3.5611 -11.0615 H 1 noname 0.2216 @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 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 2 25 13 20 1 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 19 1 33 18 49 1 34 19 24 1 35 20 25 2 36 20 50 1 37 21 26 1 38 21 51 1 39 21 52 1 40 23 27 1 41 23 53 1 42 24 28 2 43 24 54 1 44 25 28 1 45 26 29 1 46 26 30 1 47 26 31 1 48 27 32 2 49 27 33 1 50 28 55 1 51 29 56 1 52 29 57 1 53 29 58 1 54 30 59 1 55 30 60 1 56 30 61 1 57 31 62 1 58 31 63 1 59 31 64 1 60 32 34 1 61 32 35 1 62 33 36 2 63 33 65 1 64 34 37 1 65 35 38 2 66 35 66 1 67 36 38 1 68 36 67 1 69 37 68 1 70 37 69 1 71 37 70 1 72 38 39 1 73 39 40 2 74 39 41 1 75 41 71 1 @SUBSTRUCTURE 1 noname 1