REMARK Name = BDB019340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.457 0.664 1.383 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.458 1.613 1.894 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.525 2.169 1.211 0.00 0.00 +0.237 C ATOM 4 O LIG 1 3.365 2.857 1.797 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.386 1.704 3.345 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.671 0.422 3.768 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.304 0.177 2.629 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -0.740 0.656 -0.753 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.047 -0.030 -1.054 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.555 1.330 0.433 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.150 2.366 0.721 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -1.659 1.122 -1.764 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -5.392 -1.046 -1.462 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -4.373 -1.500 -2.311 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.168 -0.798 -2.414 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -2.964 0.375 -1.676 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -3.978 0.821 -0.817 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.181 0.118 -0.714 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -6.672 -2.453 1.147 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.229 -2.387 -0.231 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.648 -1.782 -1.338 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -7.672 -1.981 -2.705 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -8.787 -2.836 -1.729 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -8.457 -2.990 -0.467 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.597 -0.664 3.837 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.119 -1.428 4.205 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.694 1.800 -0.284 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 3.275 0.455 -0.414 0.00 0.00 -0.281 N ATOM 29 C LIG 1 2.682 -0.569 -1.133 0.00 0.00 +0.248 C ATOM 30 O LIG 1 1.644 -0.539 -1.768 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 3.506 -1.763 -0.931 0.00 0.00 +0.044 A ATOM 32 C LIG 1 4.519 -1.443 -0.026 0.00 0.00 -0.018 A ATOM 33 C LIG 1 5.442 -2.401 0.359 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.324 -3.682 -0.191 0.00 0.00 +0.039 A ATOM 35 C LIG 1 4.295 -3.977 -1.100 0.00 0.00 +0.124 A ATOM 36 F LIG 1 4.208 -5.214 -1.604 0.00 0.00 -0.205 F ATOM 37 C LIG 1 3.363 -3.020 -1.484 0.00 0.00 +0.051 A ATOM 38 C LIG 1 4.386 -0.019 0.409 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.404 2.859 -1.170 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.897 3.065 -0.915 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.671 4.205 -1.105 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8