REMARK Name = BDB064663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.164 2.242 1.005 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.531 1.339 0.026 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.250 1.020 -0.551 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.963 3.015 1.528 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.306 0.111 0.551 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -1.921 0.935 1.593 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.353 2.271 1.307 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.669 3.116 2.557 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.807 2.359 3.228 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.421 0.907 2.966 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -1.923 0.343 -0.602 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.035 2.688 2.577 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.707 2.024 2.827 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.233 -1.078 0.844 0.00 0.00 +0.197 C BRANCH 14 15 ATOM 15 N LIG 1 -4.596 -0.564 0.868 0.00 0.00 -0.239 N ATOM 16 N LIG 1 -5.335 -0.664 1.993 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -6.488 -0.046 1.770 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -6.471 0.417 0.488 0.00 0.00 +0.086 A ATOM 19 C LIG 1 -5.277 0.101 -0.110 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -7.619 1.210 -0.169 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -8.320 0.636 -1.373 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -9.026 0.687 -0.049 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 C LIG 1 -3.049 -2.243 -0.176 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -1.618 -2.800 -0.086 0.00 0.00 +0.010 C BRANCH 23 26 ATOM 25 C LIG 1 -3.991 -4.518 -0.935 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -4.083 -3.372 0.064 0.00 0.00 +0.002 C ENDBRANCH 23 26 ENDBRANCH 14 23 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 1.833 1.382 -0.646 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 1.822 2.532 -1.683 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.849 3.253 -1.899 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 2.945 2.687 -2.444 0.00 0.00 -0.328 N ATOM 31 H LIG 1 3.698 2.012 -2.462 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 2.912 3.387 -3.173 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 3.027 1.432 0.327 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 4.298 0.809 -0.212 0.00 0.00 -0.045 A ATOM 35 C LIG 1 4.357 -0.556 -0.513 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.531 -1.122 -1.020 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.681 -0.345 -1.229 0.00 0.00 -0.018 A ATOM 38 C LIG 1 6.617 1.020 -0.908 0.00 0.00 +0.009 A ATOM 39 C LIG 1 5.445 1.589 -0.401 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 7.916 -0.943 -1.762 0.00 0.00 -0.018 A ATOM 41 C LIG 1 9.141 -0.793 -1.090 0.00 0.00 +0.008 A ATOM 42 C LIG 1 10.315 -1.360 -1.595 0.00 0.00 +0.001 A ATOM 43 C LIG 1 10.283 -2.088 -2.781 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.080 -2.250 -3.462 0.00 0.00 +0.001 A ATOM 45 C LIG 1 7.907 -1.683 -2.956 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 2 27 TORSDOF 12