REMARK Name = BDB000312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.052 -0.446 0.202 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.814 0.158 -0.088 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.331 -0.605 -0.377 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.582 -0.009 -0.697 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.728 -0.789 -0.817 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.553 -2.311 -0.548 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.237 -2.857 -0.636 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -3.012 -2.542 0.907 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.834 -0.291 -1.049 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.214 -1.997 -0.363 0.00 0.00 +0.144 A ATOM 11 C LIG 1 1.011 -2.612 -0.095 0.00 0.00 +0.048 A ATOM 12 C LIG 1 2.137 -1.843 0.189 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.364 -3.101 -1.589 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.915 -3.130 -2.926 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.624 -3.825 -3.904 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -3.167 -3.834 -5.163 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -4.789 -4.505 -3.596 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -5.243 -4.480 -2.287 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -6.370 -5.130 -1.969 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.551 -3.790 -1.289 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 3.532 0.862 1.767 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.237 0.373 0.495 0.00 0.00 +0.043 A ATOM 23 C LIG 1 4.169 0.712 -0.492 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.264 1.445 -0.247 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.447 1.869 1.000 0.00 0.00 +0.214 A ATOM 26 N LIG 1 4.643 1.591 2.025 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 3.991 0.310 -1.831 0.00 0.00 -0.343 N ATOM 28 H LIG 1 3.896 -0.699 -1.876 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 3.126 0.714 -2.182 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 6.584 2.604 1.265 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.280 2.402 0.561 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 6.846 2.487 2.232 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 3.105 -0.652 3.723 0.00 0.00 +0.010 C ATOM 34 C LIG 1 2.661 0.593 2.970 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.721 1.438 -0.859 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -2.110 2.134 0.452 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 N LIG 1 -2.066 3.576 0.354 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -2.913 4.118 0.253 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -0.892 4.264 0.337 0.00 0.00 +0.400 C ATOM 40 O LIG 1 0.215 3.751 0.405 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.147 5.587 0.218 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 0.026 6.400 0.181 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9