REMARK Name = BDB022538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.510 1.048 0.148 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.271 2.201 -0.147 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.606 3.416 -0.337 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.212 3.485 -0.244 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.556 2.345 0.043 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.118 1.125 0.239 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.681 2.074 -0.241 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.415 2.829 0.808 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.238 3.999 0.223 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.224 3.579 -0.798 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.633 4.717 -1.617 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.714 2.460 -1.621 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.177 2.303 -1.619 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.026 2.418 0.135 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.674 3.380 0.923 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.960 4.277 1.623 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.063 3.438 1.018 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.847 2.522 0.319 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.243 1.540 -0.476 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.838 1.510 -0.570 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.095 0.559 -1.259 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 4.617 -0.831 -1.186 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 5.350 -1.702 -2.129 0.00 0.00 +0.103 C ATOM 24 C LIG 1 6.810 -1.997 -1.737 0.00 0.00 +0.123 C ATOM 25 N LIG 1 6.957 -2.436 -0.348 0.00 0.00 -0.299 N ATOM 26 C LIG 1 8.131 -3.107 -0.021 0.00 0.00 +0.213 C ATOM 27 O LIG 1 8.961 -3.445 -0.865 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 8.356 -3.427 1.435 0.00 0.00 +0.109 C ATOM 29 C LIG 1 6.158 -1.706 0.643 0.00 0.00 +0.123 C ATOM 30 C LIG 1 4.723 -1.416 0.167 0.00 0.00 +0.103 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 32 ATOM 31 C LIG 1 -1.781 -1.406 0.564 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -2.253 -0.136 0.350 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.255 0.043 0.271 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -0.618 -1.787 0.573 0.00 0.00 -0.270 OA BRANCH 31 38 ATOM 35 C LIG 1 -4.682 -4.434 0.857 0.00 0.00 +0.215 A ATOM 36 N LIG 1 -3.740 -4.502 -0.105 0.00 0.00 -0.221 NA ATOM 37 C LIG 1 -2.826 -3.502 -0.134 0.00 0.00 +0.128 A ATOM 38 C LIG 1 -2.830 -2.425 0.744 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -3.796 -2.385 1.755 0.00 0.00 +0.073 A ATOM 40 C LIG 1 -4.750 -3.414 1.793 0.00 0.00 +0.080 A BRANCH 39 41 ATOM 41 C LIG 1 -3.826 -1.292 2.782 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.606 -1.003 3.304 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.619 -1.590 3.851 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.320 -0.131 2.277 0.00 0.00 -0.166 F ENDBRANCH 39 41 BRANCH 35 46 ATOM 45 C LIG 1 -5.499 -6.442 -0.023 0.00 0.00 +0.279 C ATOM 46 O LIG 1 -5.648 -5.414 0.951 0.00 0.00 -0.480 OA ENDBRANCH 35 46 ENDBRANCH 31 38 ENDBRANCH 1 32 TORSDOF 8