REMARK Name = BDB042099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.334 0.928 -1.432 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -0.306 1.082 -0.133 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -1.432 0.036 -0.207 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -1.935 -0.321 1.207 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.400 -0.756 1.189 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -4.269 0.345 0.766 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.698 1.207 -0.271 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.610 0.521 -1.099 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.700 -1.135 -0.896 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.434 -0.499 -1.706 0.00 0.00 +0.085 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.516 1.738 -1.689 0.00 0.00 +0.119 C BRANCH 11 18 ATOM 12 N LIG 1 6.737 -0.347 0.654 0.00 0.00 -0.282 N ATOM 13 C LIG 1 6.172 0.630 1.466 0.00 0.00 +0.251 C ATOM 14 O LIG 1 6.617 1.063 2.510 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 4.926 1.046 0.821 0.00 0.00 +0.077 A ATOM 16 C LIG 1 4.815 0.365 -0.391 0.00 0.00 -0.015 A ATOM 17 C LIG 1 3.723 0.575 -1.218 0.00 0.00 +0.011 A ATOM 18 C LIG 1 2.725 1.481 -0.810 0.00 0.00 -0.030 A ATOM 19 C LIG 1 2.865 2.164 0.421 0.00 0.00 +0.044 A ATOM 20 C LIG 1 3.971 1.944 1.240 0.00 0.00 +0.136 A ATOM 21 F LIG 1 4.076 2.598 2.402 0.00 0.00 -0.205 F ATOM 22 C LIG 1 6.001 -0.518 -0.592 0.00 0.00 +0.144 C BRANCH 12 29 ATOM 23 O LIG 1 11.723 -2.370 -0.353 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.686 -1.895 0.101 0.00 0.00 +0.219 C ATOM 25 N LIG 1 10.378 -0.570 -0.074 0.00 0.00 -0.255 N ATOM 26 H LIG 1 11.023 -0.066 -0.669 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 9.110 -0.036 -0.029 0.00 0.00 +0.240 C ATOM 28 O LIG 1 8.839 0.975 -0.673 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 8.107 -0.807 0.847 0.00 0.00 +0.163 C ATOM 30 C LIG 1 8.265 -2.301 0.580 0.00 0.00 +0.041 C ATOM 31 C LIG 1 9.695 -2.720 0.888 0.00 0.00 +0.098 C ENDBRANCH 12 29 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 -5.692 -0.049 0.603 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -6.690 1.119 0.765 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -8.032 0.987 0.360 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -8.953 2.022 0.548 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.558 3.203 1.169 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.248 3.344 1.614 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.328 2.308 1.426 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -5.943 -0.957 -0.612 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -6.093 -0.449 -1.914 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -6.314 -1.303 -2.997 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.391 -2.679 -2.798 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.251 -3.203 -1.516 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.030 -2.350 -0.432 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 6 32 TORSDOF 6