REMARK Name = BDB005021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.513 0.274 0.130 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.261 0.127 0.993 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.011 0.107 0.392 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.178 -0.035 1.158 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.065 -0.142 2.544 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.809 -0.116 3.156 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.345 0.019 2.389 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.408 -0.039 0.464 0.00 0.00 -0.280 N ATOM 9 H LIG 1 3.339 0.046 -0.540 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.663 -0.315 0.982 0.00 0.00 +0.266 C ATOM 11 O LIG 1 4.884 -0.712 2.119 0.00 0.00 -0.268 OA BRANCH 10 12 ATOM 12 C LIG 1 5.735 -0.137 0.029 0.00 0.00 +0.121 A ATOM 13 N LIG 1 5.766 0.769 -0.999 0.00 0.00 -0.272 N ATOM 14 H LIG 1 5.073 1.470 -1.234 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 6.871 0.704 -1.756 0.00 0.00 -0.178 NA ATOM 16 C LIG 1 7.615 -0.211 -1.135 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.968 -0.762 -0.017 0.00 0.00 +0.057 A BRANCH 16 18 ATOM 18 C LIG 1 9.027 -0.627 -1.619 0.00 0.00 +0.040 C ATOM 19 C LIG 1 10.033 0.443 -1.959 0.00 0.00 +0.010 C ATOM 20 C LIG 1 10.215 -0.387 -0.723 0.00 0.00 +0.010 C ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 N LIG 1 -2.192 1.509 0.551 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -1.518 2.209 0.854 0.00 0.00 +0.148 HD BRANCH 21 26 ATOM 23 C LIG 1 -5.308 5.022 -0.645 0.00 0.00 +0.063 A ATOM 24 C LIG 1 -4.597 3.855 -0.995 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -3.768 3.279 -0.013 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -3.054 2.120 -0.386 0.00 0.00 +0.130 A ATOM 27 N LIG 1 -3.172 1.570 -1.603 0.00 0.00 -0.220 NA ATOM 28 C LIG 1 -3.991 2.178 -2.458 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -3.687 3.855 1.280 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -4.397 5.002 1.605 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -4.694 3.291 -2.220 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -5.202 5.587 0.641 0.00 0.00 +0.015 A BRANCH 23 36 ATOM 33 N LIG 1 -6.391 5.237 -2.843 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -7.003 5.716 -3.487 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -5.917 4.386 -3.132 0.00 0.00 +0.145 HD ATOM 36 C LIG 1 -6.216 5.745 -1.591 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -6.797 6.774 -1.263 0.00 0.00 -0.270 OA ENDBRANCH 23 36 ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -2.461 -0.938 0.274 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -1.815 -2.237 -0.234 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -2.749 -3.374 -0.260 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 -2.151 -4.560 -0.911 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -1.595 -5.611 0.073 0.00 0.00 +0.096 C ATOM 43 N LIG 1 -2.596 -6.144 1.013 0.00 0.00 -0.314 NA ATOM 44 H LIG 1 -2.133 -6.342 1.899 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -3.692 -5.184 1.231 0.00 0.00 +0.096 C ATOM 46 C LIG 1 -3.264 -3.708 1.087 0.00 0.00 +0.099 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10