REMARK Name = BDB011913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 -0.082 -0.561 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.619 -1.144 -0.791 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.041 -0.918 -1.117 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -2.479 -2.245 -1.677 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -1.419 -3.158 -1.644 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.573 -4.453 -2.111 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.820 -4.828 -2.618 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.884 -3.914 -2.651 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.719 -2.610 -2.179 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.198 -2.518 -1.070 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -0.210 1.079 -0.572 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.818 -0.503 0.156 0.00 0.00 +0.242 C ATOM 13 N LIG 1 -2.768 0.868 0.376 0.00 0.00 -0.279 N ATOM 14 H LIG 1 -1.945 1.340 -0.012 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -3.323 -1.315 0.928 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.456 1.569 1.392 0.00 0.00 +0.105 A ATOM 17 C LIG 1 -2.900 2.772 1.839 0.00 0.00 +0.147 A ATOM 18 F LIG 1 -1.746 3.209 1.310 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -3.503 3.533 2.840 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -4.701 3.103 3.405 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.290 1.924 2.951 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -4.676 1.171 1.947 0.00 0.00 +0.147 A ATOM 23 F LIG 1 -5.344 0.107 1.479 0.00 0.00 -0.203 F ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 1.684 -0.382 -0.164 0.00 0.00 +0.159 C BRANCH 24 26 ATOM 25 C LIG 1 3.109 0.874 -1.731 0.00 0.00 +0.230 C ATOM 26 N LIG 1 2.484 0.793 -0.505 0.00 0.00 -0.303 N ATOM 27 H LIG 1 2.137 1.667 -0.127 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 3.101 -0.062 -2.533 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 3.770 2.229 -2.080 0.00 0.00 +0.137 C ATOM 30 C LIG 1 4.157 3.100 -0.887 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 1.650 3.349 -2.683 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.986 2.952 -3.105 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 2.898 2.333 -3.914 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 1.737 -0.664 1.345 0.00 0.00 +0.034 C BRANCH 34 35 ATOM 35 C LIG 1 3.142 -0.997 1.887 0.00 0.00 -0.015 C ATOM 36 C LIG 1 3.083 -1.160 3.409 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.725 -2.261 1.256 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 8