REMARK Name = BDB029140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.477 -4.674 0.570 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.704 -3.179 0.600 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.816 -2.677 -0.088 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.703 -3.556 -0.833 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.099 -1.300 -0.139 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.015 -0.803 -0.786 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.186 -0.501 0.646 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.088 0.887 0.930 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.976 1.047 1.740 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.414 -0.191 1.946 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.147 -1.135 1.281 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.852 -2.453 1.271 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.943 1.988 0.532 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.436 3.082 -0.170 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -3.136 3.147 -0.499 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -5.280 4.119 -0.546 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -4.795 5.172 -1.223 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -6.640 4.094 -0.230 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -7.171 3.010 0.479 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -6.310 1.960 0.853 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -8.602 2.889 0.884 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -8.994 1.969 1.593 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -9.472 3.843 0.447 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -10.436 3.793 0.742 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -9.150 4.640 -0.093 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.416 5.155 -0.628 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -6.831 5.779 -1.105 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -1.247 -0.462 2.765 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.040 -0.422 1.966 0.00 0.00 +0.237 C ATOM 30 N LIG 1 0.116 -1.379 0.966 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.706 -1.974 0.839 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 0.921 0.385 2.257 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.176 -1.601 0.048 0.00 0.00 +0.057 A ATOM 34 C LIG 1 1.031 -2.595 -0.920 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.390 -3.559 -1.056 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.074 -2.802 -1.800 0.00 0.00 +0.134 A ATOM 37 N LIG 1 3.230 -2.102 -1.781 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 3.394 -1.128 -0.858 0.00 0.00 +0.123 A ATOM 39 C LIG 1 2.371 -0.870 0.062 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 4.575 -0.404 -0.882 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.709 -0.951 -1.661 0.00 0.00 +0.086 C ATOM 42 C LIG 1 5.724 -0.343 -3.066 0.00 0.00 +0.029 C ATOM 43 C LIG 1 7.047 -0.715 -0.908 0.00 0.00 +0.107 C ATOM 44 N LIG 1 7.349 0.693 -0.581 0.00 0.00 -0.296 NA ATOM 45 C LIG 1 6.126 1.450 -0.247 0.00 0.00 +0.103 C ATOM 46 C LIG 1 4.892 0.605 0.139 0.00 0.00 +0.122 C BRANCH 44 47 ATOM 47 C LIG 1 8.395 0.807 0.447 0.00 0.00 +0.057 C ATOM 48 C LIG 1 9.296 2.012 0.439 0.00 0.00 +0.020 C ATOM 49 C LIG 1 9.837 0.671 0.042 0.00 0.00 +0.020 C ENDBRANCH 44 47 ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 8