@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443564 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6701 -9.6259 -5.1199 Cl 1 noname -0.0595 2 C1 4.1291 -10.0848 -3.5710 C.2 1 noname 0.0585 3 C2 2.7351 -10.0498 -3.3319 C.2 1 noname 0.0567 4 C3 5.0260 -10.4878 -2.5340 C.2 1 noname 0.0363 5 F1 1.8701 -9.6828 -4.2428 F 1 noname -0.1575 6 C4 2.2221 -10.4147 -2.0810 C.2 1 noname 0.0110 7 C5 4.4750 -10.8677 -1.2750 C.2 1 noname 0.0051 8 C6 6.5069 -10.5277 -2.7559 C.3 1 noname 0.0912 9 C7 3.0860 -10.8237 -1.0600 C.2 1 noname -0.0088 10 Cl2 5.3959 -11.4206 0.0418 Cl 1 noname -0.0802 11 O1 6.9678 -9.2927 -3.3269 O.3 1 noname -0.2266 12 C8 6.9088 -11.7456 -3.6139 C.3 1 noname -0.0337 13 C9 8.2937 -8.9807 -3.3658 C.2 1 noname 0.0730 14 N1 9.2166 -9.7246 -2.7068 N.2 1 noname -0.2080 15 C10 8.7497 -7.8647 -4.0827 C.2 1 noname 0.0744 16 C11 10.5535 -9.4765 -2.6868 C.2 1 noname 0.0170 17 N2 10.0756 -7.5887 -4.0807 N.2 1 noname -0.2394 18 N3 7.9056 -7.0777 -4.7656 N.3 1 noname -0.0986 19 C12 11.4094 -10.3504 -1.9528 C.2 1 noname -0.0270 20 C13 10.9844 -8.3446 -3.4157 C.2 1 noname 0.0162 21 C14 10.8474 -11.4583 -1.2657 C.2 1 noname -0.0161 22 C15 12.8173 -10.1654 -1.8777 C.2 1 noname -0.0242 23 C16 11.6693 -12.3362 -0.5427 C.2 1 noname -0.0143 24 C17 13.6402 -11.0474 -1.1507 C.2 1 noname -0.0249 25 C18 13.0422 -12.1282 -0.4917 C.2 1 noname -0.0030 26 C19 11.2883 -13.5321 0.2272 C.3 1 noname 0.0731 27 N4 13.5992 -13.0871 0.2452 N.3 1 noname -0.1341 28 C20 12.6432 -13.9221 0.6852 C.2 1 noname 0.1346 29 C21 10.3413 -13.1731 1.3972 C.3 1 noname -0.0222 30 C22 10.6303 -14.6010 -0.6766 C.3 1 noname -0.0222 31 O2 12.8961 -14.9150 1.4032 O.2 1 noname -0.2722 32 C23 9.8533 -14.4320 2.1302 C.3 1 noname -0.0008 33 C24 10.1293 -15.7989 0.1453 C.3 1 noname -0.0008 34 N5 9.1843 -15.3479 1.1853 N.3 1 noname -0.3062 35 C25 8.6563 -16.5128 1.9153 C.3 1 noname -0.0133 36 H1 1.2161 -10.3887 -1.9089 H 1 noname 0.0654 37 H2 7.0298 -10.6406 -1.8089 H 1 noname 0.0659 38 H3 2.6870 -11.0936 -0.1590 H 1 noname 0.0639 39 H4 6.5198 -12.6595 -3.1638 H 1 noname 0.0260 40 H5 6.5248 -11.6555 -4.6288 H 1 noname 0.0260 41 H6 7.9947 -11.8185 -3.6588 H 1 noname 0.0260 42 H7 8.2456 -6.3137 -5.2546 H 1 noname 0.1259 43 H8 6.9566 -7.2786 -4.7686 H 1 noname 0.1259 44 H9 11.9683 -8.0795 -3.4566 H 1 noname 0.0863 45 H10 9.8414 -11.6353 -1.2877 H 1 noname 0.0633 46 H11 13.2662 -9.3834 -2.3536 H 1 noname 0.0630 47 H12 14.6491 -10.9033 -1.1066 H 1 noname 0.0639 48 H13 14.5461 -13.1730 0.4363 H 1 noname 0.1371 49 H14 9.4643 -12.6531 1.0072 H 1 noname 0.0294 50 H15 10.8463 -12.5161 2.1092 H 1 noname 0.0294 51 H16 9.7703 -14.1640 -1.1865 H 1 noname 0.0294 52 H17 11.3382 -14.9530 -1.4296 H 1 noname 0.0294 53 H18 9.1443 -14.1260 2.9002 H 1 noname 0.0430 54 H19 10.6962 -14.9309 2.6112 H 1 noname 0.0430 55 H20 10.9762 -16.3169 0.5993 H 1 noname 0.0430 56 H21 9.6212 -16.4888 -0.5306 H 1 noname 0.0430 57 H22 8.1432 -17.1807 1.2214 H 1 noname 0.0394 58 H23 9.4672 -17.0577 2.4023 H 1 noname 0.0394 59 H24 7.9432 -16.1818 2.6703 H 1 noname 0.0394 @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 8 1 8 6 9 2 9 6 36 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 37 1 15 9 38 1 16 11 13 1 17 12 39 1 18 12 40 1 19 12 41 1 20 13 14 2 21 13 15 1 22 14 16 1 23 15 17 2 24 15 18 1 25 16 19 1 26 16 20 2 27 17 20 1 28 18 42 1 29 18 43 1 30 19 21 2 31 19 22 1 32 20 44 1 33 21 23 1 34 21 45 1 35 22 24 2 36 22 46 1 37 23 25 2 38 23 26 1 39 24 25 1 40 24 47 1 41 25 27 1 42 26 28 1 43 26 29 1 44 26 30 1 45 27 28 1 46 27 48 1 47 28 31 2 48 29 32 1 49 29 49 1 50 29 50 1 51 30 33 1 52 30 51 1 53 30 52 1 54 32 34 1 55 32 53 1 56 32 54 1 57 33 34 1 58 33 55 1 59 33 56 1 60 34 35 1 61 35 57 1 62 35 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1