REMARK Name = BDB064621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.403 -2.497 -1.177 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.065 -1.858 -0.045 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.669 -1.552 0.600 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.252 -2.561 -2.215 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.042 -1.161 -0.024 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.834 -2.020 -1.085 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.824 -3.090 -1.022 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.179 -4.040 -2.178 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.609 -3.671 -2.546 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.676 -2.173 -2.265 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.372 -1.275 1.011 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.522 -4.383 -1.711 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.462 -4.019 -0.809 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.085 -0.025 -0.185 0.00 0.00 +0.159 C BRANCH 14 17 ATOM 15 C LIG 1 -5.254 0.476 3.377 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -5.291 -0.019 1.957 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.329 0.538 1.144 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -3.494 0.870 1.617 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -6.107 -0.850 1.572 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.576 1.056 -1.147 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -4.698 1.813 -1.870 0.00 0.00 +0.017 C BRANCH 21 22 ATOM 22 C LIG 1 -5.612 2.604 -0.935 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 -6.556 3.397 -1.717 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -7.178 3.897 -1.082 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -7.153 2.777 -2.263 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 1.242 -0.994 -0.116 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 0.768 0.416 -0.531 0.00 0.00 +0.231 C ATOM 28 O LIG 1 -0.363 0.850 -0.314 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 1.700 1.209 -1.137 0.00 0.00 -0.328 N ATOM 30 H LIG 1 1.437 2.158 -1.366 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 2.678 0.955 -1.193 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 1.946 -0.943 1.248 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 3.331 -0.342 1.191 0.00 0.00 -0.045 A ATOM 34 C LIG 1 3.571 0.943 1.692 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.847 1.509 1.607 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.917 0.809 1.025 0.00 0.00 -0.018 A ATOM 37 C LIG 1 5.665 -0.482 0.534 0.00 0.00 +0.009 A ATOM 38 C LIG 1 4.390 -1.052 0.616 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 7.259 1.410 0.934 0.00 0.00 -0.018 A ATOM 40 C LIG 1 7.883 1.967 2.063 0.00 0.00 +0.008 A ATOM 41 C LIG 1 9.155 2.539 1.977 0.00 0.00 +0.001 A ATOM 42 C LIG 1 9.827 2.564 0.758 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.229 2.017 -0.374 0.00 0.00 +0.001 A ATOM 44 C LIG 1 7.956 1.446 -0.286 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 2 26 TORSDOF 13