REMARK Name = BDB007586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.072 -0.247 -2.599 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.618 0.127 -1.524 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.383 0.740 -0.556 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.008 0.910 0.366 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.811 -0.113 -1.187 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.522 0.723 -0.317 0.00 0.00 +0.016 A ATOM 7 C LIG 1 2.868 0.460 -0.027 0.00 0.00 +0.046 A ATOM 8 C LIG 1 3.513 -0.634 -0.605 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.804 -1.454 -1.488 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.463 -1.196 -1.783 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 O LIG 1 4.813 -1.005 -0.416 0.00 0.00 -0.489 OA BRANCH 11 12 ATOM 12 C LIG 1 5.629 -0.281 0.513 0.00 0.00 +0.176 C ATOM 13 C LIG 1 6.271 0.934 -0.158 0.00 0.00 +0.060 C ATOM 14 C LIG 1 7.267 0.525 -1.241 0.00 0.00 +0.088 C ATOM 15 N LIG 1 8.271 -0.455 -0.830 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 7.710 -1.597 -0.110 0.00 0.00 +0.088 C ATOM 17 C LIG 1 6.724 -1.233 1.002 0.00 0.00 +0.060 C BRANCH 15 18 ATOM 18 C LIG 1 9.528 0.098 -0.283 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 9.700 0.483 1.198 0.00 0.00 +0.402 C ATOM 20 F LIG 1 8.789 1.394 1.600 0.00 0.00 -0.169 F ATOM 21 F LIG 1 9.603 -0.592 2.012 0.00 0.00 -0.169 F ATOM 22 F LIG 1 10.925 1.026 1.401 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.797 1.031 -0.771 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.673 -0.229 -0.684 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -3.506 -0.850 0.598 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.569 -1.109 0.638 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -5.165 0.065 -0.976 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.738 1.236 -0.277 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.021 0.971 1.148 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.261 0.142 1.417 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -8.300 0.066 0.472 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -9.454 -0.673 0.764 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.587 -1.316 1.994 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.566 -1.230 2.938 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.144 0.719 -0.878 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.411 -0.502 2.654 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.975 1.714 -0.923 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10