@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446453 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.0299 -7.3498 1.3417 Cl 1 noname -0.0768 2 C1 11.0679 -6.0938 0.7298 C.2 1 noname 0.0122 3 C2 9.7279 -6.2457 0.2678 C.2 1 noname 0.0312 4 C3 11.7338 -4.8638 0.5508 C.2 1 noname 0.0439 5 N1 8.8728 -7.3047 0.4169 N.3 1 noname 0.0135 6 C4 9.1539 -5.1878 -0.4680 C.2 1 noname -0.0226 7 C5 11.1147 -3.7968 -0.1200 C.2 1 noname 0.0043 8 C6 8.8028 -8.2676 1.3739 C.2 1 noname 0.0360 9 C7 9.8278 -3.9708 -0.6499 C.2 1 noname 0.0159 10 S1 11.9496 -2.2818 -0.2729 S 1 noname -0.1205 11 N2 9.5207 -8.2345 2.5309 N.2 1 noname -0.2591 12 C8 7.8588 -9.2995 1.1929 C.2 1 noname 0.0074 13 O1 13.4245 -2.6248 -0.7589 O.2 1 noname -0.1981 14 O2 10.9966 -1.2418 -1.0069 O.2 1 noname -0.1981 15 N3 12.0816 -1.7158 1.3119 N.3 1 noname 0.0036 16 C9 9.4226 -9.1604 3.5179 C.2 1 noname 0.0119 17 C10 7.7177 -10.2854 2.1919 C.2 1 noname 0.0351 18 C11 10.9016 -1.3747 2.0240 C.3 1 noname 0.0047 19 C12 13.3685 -1.5758 1.8900 C.3 1 noname 0.0047 20 C13 8.5116 -10.2063 3.3319 C.2 1 noname -0.0218 21 N4 6.9217 -11.3884 2.2810 N.3 1 noname -0.1545 22 C14 8.2046 -11.2873 4.1290 C.2 1 noname -0.0003 23 C15 7.2047 -12.0023 3.4710 C.2 1 noname -0.0025 24 C16 6.0407 -11.8213 1.3161 C.2 1 noname 0.1303 25 C17 6.6477 -13.1632 4.0510 C.2 1 noname 0.0194 26 O3 5.8616 -11.1683 0.2642 O.2 1 noname -0.2247 27 O4 5.3567 -12.9922 1.4681 O.3 1 noname -0.1780 28 C18 5.3107 -13.5091 4.1991 C.2 1 noname 0.0334 29 C19 7.3346 -14.1981 4.6690 C.2 1 noname -0.0565 30 C20 4.4187 -13.5252 0.5222 C.3 1 noname 0.0713 31 N5 5.2296 -14.6870 4.8391 N.2 1 noname -0.2926 32 N6 6.4315 -15.0891 5.1101 N.3 1 noname -0.0169 33 C21 3.8547 -14.8041 1.1642 C.3 1 noname -0.0356 34 C22 3.2447 -12.5611 0.2602 C.3 1 noname -0.0356 35 C23 5.1107 -13.9131 -0.7966 C.3 1 noname -0.0356 36 C24 6.7195 -16.3020 5.7831 C.3 1 noname -0.0366 37 H1 12.6887 -4.7348 0.8909 H 1 noname 0.0655 38 H2 8.1428 -7.3286 -0.2209 H 1 noname 0.1357 39 H3 8.2088 -5.2807 -0.8449 H 1 noname 0.0640 40 H4 9.3758 -3.2087 -1.1559 H 1 noname 0.0640 41 H5 7.2918 -9.3215 0.3460 H 1 noname 0.0676 42 H6 9.9906 -9.0914 4.3619 H 1 noname 0.0847 43 H7 11.1335 -1.0027 3.0220 H 1 noname 0.0408 44 H8 10.3626 -0.6037 1.4740 H 1 noname 0.0408 45 H9 10.2666 -2.2567 2.1160 H 1 noname 0.0408 46 H10 13.3074 -1.2008 2.9120 H 1 noname 0.0408 47 H11 13.8644 -2.5467 1.8950 H 1 noname 0.0408 48 H12 13.9544 -0.8797 1.2890 H 1 noname 0.0408 49 H13 8.6175 -11.5032 5.0380 H 1 noname 0.0650 50 H14 4.5136 -12.9591 3.8791 H 1 noname 0.0863 51 H15 8.3475 -14.2761 4.7621 H 1 noname 0.0816 52 H16 3.1447 -15.2810 0.4883 H 1 noname 0.0259 53 H17 4.6696 -15.4980 1.3772 H 1 noname 0.0259 54 H18 3.3477 -14.5560 2.0982 H 1 noname 0.0259 55 H19 2.4777 -13.0651 -0.3276 H 1 noname 0.0259 56 H20 2.8147 -12.2421 1.2093 H 1 noname 0.0259 57 H21 3.5847 -11.6841 -0.2886 H 1 noname 0.0259 58 H22 4.4046 -14.4340 -1.4456 H 1 noname 0.0259 59 H23 5.4716 -13.0231 -1.3106 H 1 noname 0.0259 60 H24 5.9535 -14.5720 -0.5876 H 1 noname 0.0259 61 H25 7.7954 -16.4439 5.8991 H 1 noname 0.0453 62 H26 6.2564 -16.2850 6.7701 H 1 noname 0.0453 63 H27 6.3135 -17.1369 5.2112 H 1 noname 0.0453 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 40 1 17 10 13 2 18 10 14 2 19 10 15 1 20 11 16 1 21 12 17 2 22 12 41 1 23 15 18 1 24 15 19 1 25 16 20 2 26 16 42 1 27 17 21 1 28 17 20 1 29 18 43 1 30 18 44 1 31 18 45 1 32 19 46 1 33 19 47 1 34 19 48 1 35 20 22 1 36 21 23 1 37 21 24 1 38 22 23 2 39 22 49 1 40 23 25 1 41 24 26 2 42 24 27 1 43 25 28 1 44 25 29 2 45 27 30 1 46 28 31 2 47 28 50 1 48 29 32 1 49 29 51 1 50 30 33 1 51 30 34 1 52 30 35 1 53 31 32 1 54 32 36 1 55 33 52 1 56 33 53 1 57 33 54 1 58 34 55 1 59 34 56 1 60 34 57 1 61 35 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1