REMARK Name = BDB047212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.028 0.056 0.306 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.472 0.124 -0.102 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.238 1.508 -0.797 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.647 2.719 0.054 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.910 2.467 0.872 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.684 1.398 0.250 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.642 1.635 -0.740 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.098 0.780 -1.492 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.551 0.113 1.093 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.902 -0.178 0.877 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.788 -0.180 2.048 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.958 -1.141 1.875 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.818 -0.771 0.659 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.995 -0.081 -0.438 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.533 -0.508 -0.407 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.182 0.443 2.226 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.841 0.122 1.123 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 7.011 0.218 0.430 0.00 0.00 +0.139 A ATOM 19 C LIG 1 7.952 1.100 0.955 0.00 0.00 +0.156 A ATOM 20 N LIG 1 9.171 1.340 0.416 0.00 0.00 -0.260 NA ATOM 21 C LIG 1 9.471 0.663 -0.710 0.00 0.00 +0.111 A ATOM 22 C LIG 1 8.608 -0.236 -1.315 0.00 0.00 +0.023 A ATOM 23 C LIG 1 7.359 -0.460 -0.733 0.00 0.00 +0.049 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -4.115 3.010 -0.958 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.071 3.635 -0.152 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -5.436 4.952 -0.472 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -4.850 5.567 -1.569 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -3.942 4.966 -2.365 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -3.607 3.692 -2.054 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -5.705 2.925 1.006 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -6.373 1.800 0.644 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.808 2.561 1.961 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.624 3.698 1.656 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.336 -0.665 1.646 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -4.899 -0.784 1.636 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -3.591 -1.549 1.641 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -0.192 -0.836 -1.147 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.537 -2.144 -0.969 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.225 -2.735 -2.029 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -1.610 -4.076 -1.965 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -1.296 -4.850 -0.841 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.569 -4.257 0.203 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.187 -2.913 0.136 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -1.687 -6.306 -0.772 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.963 -6.723 0.495 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.792 -6.603 -1.510 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.700 -7.126 -1.227 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10