REMARK Name = BDB022574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.282 0.488 -0.638 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.201 1.894 -0.746 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.995 2.475 -1.173 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.099 1.674 -1.477 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.037 0.273 -1.370 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.825 -0.305 -0.946 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.345 2.654 -0.423 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -1.932 3.372 -1.566 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.486 3.442 -1.449 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.068 2.943 -0.185 0.00 0.00 -0.304 NA ATOM 11 C LIG 1 -5.508 2.732 -0.322 0.00 0.00 +0.104 C ATOM 12 C LIG 1 -3.773 3.789 0.979 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -2.362 4.382 1.069 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -1.228 3.380 0.849 0.00 0.00 +0.106 C ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 C LIG 1 3.208 -0.570 -1.679 0.00 0.00 +0.018 A ATOM 16 C LIG 1 3.965 -0.398 -2.848 0.00 0.00 +0.131 A ATOM 17 F LIG 1 3.635 0.550 -3.738 0.00 0.00 -0.205 F ATOM 18 C LIG 1 5.065 -1.203 -3.135 0.00 0.00 +0.039 A ATOM 19 C LIG 1 5.445 -2.205 -2.245 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.731 -2.402 -1.057 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.612 -1.590 -0.796 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.132 -3.486 -0.083 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.076 -3.133 0.976 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 5.596 -2.190 1.992 0.00 0.00 +0.113 C ATOM 25 C LIG 1 5.963 -0.718 1.744 0.00 0.00 +0.175 C ATOM 26 O LIG 1 7.366 -0.564 1.500 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.747 -1.331 0.354 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.446 -2.825 0.553 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 5 15 BRANCH 1 30 ATOM 29 C LIG 1 -1.913 -1.317 -0.018 0.00 0.00 +0.248 C ATOM 30 N LIG 1 -1.532 -0.010 -0.211 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.211 0.743 -0.090 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -1.236 -2.316 -0.240 0.00 0.00 -0.270 OA BRANCH 29 40 ATOM 33 C LIG 1 -5.808 0.146 2.846 0.00 0.00 +0.047 C ATOM 34 C LIG 1 -5.187 -0.803 1.867 0.00 0.00 -0.014 A ATOM 35 C LIG 1 -5.869 -1.962 1.477 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -7.106 -2.182 1.948 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.289 -2.901 0.618 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -6.054 -4.121 0.202 0.00 0.00 +0.047 C ATOM 39 C LIG 1 -4.000 -2.659 0.127 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -3.299 -1.503 0.501 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -3.890 -0.584 1.382 0.00 0.00 +0.019 A ENDBRANCH 29 40 ENDBRANCH 1 30 TORSDOF 6