REMARK Name = BDB037690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.708 -2.452 -0.059 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.345 -1.200 -0.133 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.184 -0.174 0.787 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.632 0.987 0.098 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -2.119 0.656 -1.116 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.518 -0.512 2.083 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.707 -1.394 1.770 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.223 -0.697 -1.082 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.241 -2.649 0.982 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.801 -3.736 1.149 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.357 0.709 2.961 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.441 1.100 3.778 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.344 2.204 4.628 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.160 2.923 4.680 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.060 3.977 5.500 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.926 2.558 3.897 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.830 1.454 3.045 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.248 -1.331 -1.832 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.736 -0.712 -2.992 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.773 -1.303 -3.716 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.342 -2.496 -3.274 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.885 -3.096 -2.101 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.846 -2.512 -1.373 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.724 -0.753 0.914 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.428 -0.515 -0.025 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.067 -0.983 1.120 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.514 -1.542 2.112 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.986 -0.521 0.044 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.205 -1.192 -0.122 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.111 -0.797 -1.119 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.772 0.280 -1.953 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.566 0.962 -1.780 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.675 0.567 -0.781 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.407 -1.545 -1.312 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.373 -0.793 -1.911 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.951 -1.985 -0.145 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.253 -2.647 -2.097 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.466 -3.169 -2.113 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.669 -3.446 -1.135 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.579 2.454 0.471 0.00 0.00 +0.122 C ATOM 41 C LIG 1 -0.312 3.113 -0.080 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -2.778 3.078 -0.070 0.00 0.00 -0.291 N ATOM 43 H LIG 1 -3.054 2.745 -0.984 0.00 0.00 +0.151 HD ATOM 44 C LIG 1 -3.177 4.320 0.298 0.00 0.00 +0.298 C ATOM 45 O LIG 1 -2.656 5.010 1.161 0.00 0.00 -0.253 OA ATOM 46 N LIG 1 -4.259 4.744 -0.399 0.00 0.00 -0.313 N ATOM 47 H LIG 1 -4.949 4.039 -0.615 0.00 0.00 +0.146 HD ATOM 48 H LIG 1 -4.643 5.609 -0.038 0.00 0.00 +0.146 HD ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 8