REMARK Name = BDB037059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.656 -0.732 0.770 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -3.175 -0.907 -0.496 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -3.954 -0.293 -0.734 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.036 -1.600 1.379 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.869 0.658 1.342 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -8.445 3.025 6.293 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -7.679 2.221 5.290 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -6.528 1.468 5.480 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -5.803 1.375 6.791 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -6.127 0.792 4.254 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -5.072 -0.222 4.124 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.198 -0.206 3.183 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -4.162 0.818 2.148 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -5.395 0.774 1.304 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -6.656 1.001 1.833 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -7.489 0.995 0.719 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -8.966 1.113 0.725 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -6.773 0.784 -0.368 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -5.468 0.657 -0.005 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -6.901 1.232 3.193 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -8.197 2.202 3.666 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -5.025 -1.359 5.098 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.797 -1.997 5.332 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -3.716 -3.074 6.219 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.864 -3.525 6.866 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -4.768 -4.850 7.958 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -6.095 -2.914 6.626 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -6.179 -1.838 5.735 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -3.161 -2.194 -1.156 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -1.771 -2.731 -1.511 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.997 -1.938 -2.572 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -0.549 -0.550 -2.104 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.622 0.023 -2.910 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 1.949 -0.665 -2.577 0.00 0.00 +0.001 C BRANCH 34 35 ATOM 35 C LIG 1 3.143 0.062 -3.203 0.00 0.00 +0.015 C BRANCH 35 36 ATOM 36 C LIG 1 4.456 -0.642 -2.834 0.00 0.00 +0.085 C BRANCH 36 37 ATOM 37 N LIG 1 5.649 0.119 -3.237 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 6.846 -0.468 -2.591 0.00 0.00 +0.180 C ATOM 39 C LIG 1 8.160 0.216 -2.993 0.00 0.00 +0.230 C ATOM 40 O LIG 1 9.096 0.277 -2.195 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 8.279 0.651 -4.311 0.00 0.00 -0.288 N ATOM 42 C LIG 1 7.060 1.001 -5.040 0.00 0.00 +0.124 C ATOM 43 C LIG 1 5.852 0.123 -4.691 0.00 0.00 +0.104 C BRANCH 41 44 ATOM 44 C LIG 1 9.532 1.279 -4.764 0.00 0.00 +0.163 C ATOM 45 C LIG 1 9.871 2.554 -3.983 0.00 0.00 +0.240 C ATOM 46 O LIG 1 9.121 3.531 -3.959 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 11.046 2.558 -3.278 0.00 0.00 -0.255 N ATOM 48 H LIG 1 11.240 3.401 -2.759 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 11.922 1.526 -3.064 0.00 0.00 +0.219 C ATOM 50 O LIG 1 12.915 1.689 -2.358 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 11.605 0.197 -3.703 0.00 0.00 +0.098 C ATOM 52 C LIG 1 10.719 0.327 -4.927 0.00 0.00 +0.041 C ENDBRANCH 41 44 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 13