@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446196 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.9190 -7.7137 -5.4408 Cl 1 noname -0.0649 2 C1 13.8659 -7.7277 -4.1097 C.2 1 noname 0.0372 3 C2 13.8249 -6.6676 -3.1757 C.2 1 noname 0.0571 4 C3 13.0109 -8.8336 -3.9457 C.2 1 noname -0.0143 5 F1 14.6319 -5.6476 -3.3166 F 1 noname -0.1561 6 C4 12.9289 -6.7056 -2.0776 C.2 1 noname 0.0089 7 C5 12.1188 -8.8816 -2.8636 C.2 1 noname -0.0540 8 C6 12.0828 -7.8285 -1.9386 C.2 1 noname -0.0387 9 C7 12.8918 -5.5895 -1.0825 C.3 1 noname 0.0311 10 C8 13.5368 -5.8465 0.2944 C.3 1 noname 0.1042 11 C9 11.4887 -5.0625 -0.6865 C.3 1 noname 0.0904 12 C10 13.1997 -7.1304 0.9645 C.2 1 noname 0.1367 13 C11 14.9917 -6.0124 0.2545 C.2 1 noname 0.0470 14 C12 13.0517 -4.5954 1.0505 C.3 1 noname 0.0276 15 N1 11.6367 -4.4784 0.6625 N.3 1 noname -0.3014 16 C13 10.8837 -4.0794 -1.6024 C.2 1 noname 0.1396 17 O1 12.0407 -7.4674 1.2876 O.2 1 noname -0.2712 18 N2 14.2907 -7.8824 1.2195 N.3 1 noname -0.1283 19 S1 16.2957 -5.0444 -0.3414 S.3 1 noname -0.1875 20 C14 15.3607 -7.2134 0.7955 C.2 1 noname 0.0309 21 C15 13.2327 -4.6274 2.5846 C.3 1 noname -0.0314 22 O2 9.7476 -3.6533 -1.2984 O.2 1 noname -0.2694 23 N3 11.5496 -3.6814 -2.7224 N.3 1 noname -0.1240 24 C16 17.3527 -6.3343 0.1666 C.2 1 noname 0.0651 25 C17 16.7246 -7.4284 0.7636 C.2 1 noname 0.0332 26 C18 13.1016 -3.2473 3.2756 C.3 1 noname -0.0367 27 C19 11.1976 -2.7673 -3.6704 C.2 1 noname 0.0285 28 Cl2 19.0226 -6.2573 -0.0653 Cl 1 noname -0.0513 29 C20 13.2516 -3.4612 4.7937 C.3 1 noname -0.0601 30 C21 14.2146 -2.2842 2.8187 C.3 1 noname -0.0601 31 C22 11.7276 -2.6042 3.0057 C.3 1 noname -0.0601 32 C23 12.1315 -2.5622 -4.7103 C.2 1 noname 0.0394 33 C24 9.9995 -2.0172 -3.6733 C.2 1 noname -0.0101 34 O3 13.2845 -3.3002 -4.6783 O.3 1 noname -0.2692 35 C25 11.8595 -1.6212 -5.7253 C.2 1 noname 0.0294 36 C26 9.7384 -1.0821 -4.6863 C.2 1 noname -0.0101 37 C27 14.3375 -3.1471 -5.6352 C.3 1 noname 0.0424 38 C28 10.6644 -0.8691 -5.7262 C.2 1 noname 0.0034 39 C29 10.4084 0.0728 -6.7462 C.2 1 noname 0.0844 40 O4 9.3603 0.7559 -6.7661 O.2 1 noname -0.2597 41 O5 11.2873 0.2759 -7.7531 O.3 1 noname -0.2191 42 H1 13.0308 -9.6096 -4.6087 H 1 noname 0.0639 43 H2 11.4967 -9.6825 -2.7506 H 1 noname 0.0623 44 H3 11.4288 -7.8885 -1.1595 H 1 noname 0.0626 45 H4 13.4418 -4.7374 -1.4915 H 1 noname 0.0389 46 H5 10.7907 -5.8934 -0.5904 H 1 noname 0.0569 47 H6 13.5837 -3.7343 0.6465 H 1 noname 0.0480 48 H7 11.1196 -5.1033 1.2856 H 1 noname 0.1233 49 H8 14.2926 -8.7504 1.6516 H 1 noname 0.1371 50 H9 14.2257 -5.0193 2.8076 H 1 noname 0.0288 51 H10 12.4956 -5.3103 3.0096 H 1 noname 0.0288 52 H11 12.4106 -4.1043 -2.8633 H 1 noname 0.1372 53 H12 17.1936 -8.2624 1.1196 H 1 noname 0.0664 54 H13 14.2275 -3.8952 5.0128 H 1 noname 0.0236 55 H14 12.4735 -4.1352 5.1538 H 1 noname 0.0236 56 H15 13.1635 -2.5082 5.3158 H 1 noname 0.0236 57 H16 14.0685 -1.9972 1.7777 H 1 noname 0.0236 58 H17 15.1886 -2.7642 2.9247 H 1 noname 0.0236 59 H18 14.1965 -1.3822 3.4317 H 1 noname 0.0236 60 H19 10.9325 -3.3082 3.2517 H 1 noname 0.0236 61 H20 11.6445 -2.3222 1.9557 H 1 noname 0.0236 62 H21 11.6125 -1.7082 3.6167 H 1 noname 0.0236 63 H22 9.3034 -2.1372 -2.9412 H 1 noname 0.0640 64 H23 12.5424 -1.4811 -6.4703 H 1 noname 0.0659 65 H24 8.8644 -0.5541 -4.6552 H 1 noname 0.0631 66 H25 15.1464 -3.8311 -5.3802 H 1 noname 0.0535 67 H26 13.9784 -3.3861 -6.6362 H 1 noname 0.0535 68 H27 14.7214 -2.1261 -5.6162 H 1 noname 0.0535 69 H28 10.9923 0.9509 -8.3981 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 1 25 13 20 2 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 20 1 33 18 49 1 34 19 24 1 35 20 25 1 36 21 26 1 37 21 50 1 38 21 51 1 39 23 27 1 40 23 52 1 41 24 28 1 42 24 25 2 43 25 53 1 44 26 29 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 33 1 49 29 54 1 50 29 55 1 51 29 56 1 52 30 57 1 53 30 58 1 54 30 59 1 55 31 60 1 56 31 61 1 57 31 62 1 58 32 34 1 59 32 35 1 60 33 36 2 61 33 63 1 62 34 37 1 63 35 38 2 64 35 64 1 65 36 38 1 66 36 65 1 67 37 66 1 68 37 67 1 69 37 68 1 70 38 39 1 71 39 40 2 72 39 41 1 73 41 69 1 @SUBSTRUCTURE 1 noname 1