REMARK Name = BDB004738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.211 -0.771 2.420 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.643 -1.643 1.304 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.500 -1.211 0.602 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.068 -1.978 -0.426 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.475 -3.192 -0.763 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.666 -3.631 -0.088 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -1.222 -2.864 0.935 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.230 -1.466 -1.042 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.534 -0.563 -0.704 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.948 -2.030 -2.082 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.656 -3.033 -2.723 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.192 -1.298 -2.456 0.00 0.00 +0.040 A ATOM 13 C LIG 1 4.585 -1.291 -3.795 0.00 0.00 +0.055 A ATOM 14 C LIG 1 5.751 -0.623 -4.164 0.00 0.00 +0.165 A ATOM 15 F LIG 1 6.103 -0.624 -5.460 0.00 0.00 -0.202 F ATOM 16 C LIG 1 6.548 0.040 -3.221 0.00 0.00 +0.155 A ATOM 17 C LIG 1 6.163 0.011 -1.879 0.00 0.00 +0.049 A ATOM 18 C LIG 1 4.992 -0.660 -1.495 0.00 0.00 +0.017 A BRANCH 16 19 ATOM 19 O LIG 1 7.665 0.660 -3.713 0.00 0.00 -0.492 OA ATOM 20 C LIG 1 8.464 1.392 -2.787 0.00 0.00 +0.277 C ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 N LIG 1 -2.479 -0.144 2.002 0.00 0.00 -0.320 N ATOM 22 H LIG 1 -3.054 -0.839 1.532 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.421 1.023 1.218 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -3.626 1.624 0.793 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.509 2.781 -0.001 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -4.701 3.401 -0.429 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -5.965 2.900 -0.064 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -6.069 1.765 0.723 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -2.293 3.275 -0.318 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -1.220 2.655 0.183 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.909 1.131 1.146 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -1.223 1.563 0.946 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -4.716 4.634 -1.273 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -5.716 5.342 -1.356 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -3.586 4.956 -1.966 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -3.564 5.853 -2.431 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -2.705 4.504 -1.734 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -1.462 -1.569 3.747 0.00 0.00 +0.107 C BRANCH 38 40 ATOM 39 C LIG 1 -2.972 -2.901 5.089 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -2.775 -2.254 3.799 0.00 0.00 -0.317 NA ATOM 41 H LIG 1 -3.490 -1.534 3.669 0.00 0.00 +0.122 HD ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9