REMARK Name = BDB028894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.459 -3.056 -3.874 0.00 0.00 +0.086 C ATOM 2 C LIG 1 2.213 -2.410 -2.747 0.00 0.00 +0.109 A ATOM 3 N LIG 1 3.307 -1.650 -3.117 0.00 0.00 -0.310 N ATOM 4 H LIG 1 3.565 -1.545 -4.087 0.00 0.00 +0.170 HD ATOM 5 C LIG 1 4.113 -0.974 -2.220 0.00 0.00 +0.261 A ATOM 6 O LIG 1 5.068 -0.298 -2.584 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 3.701 -1.153 -0.848 0.00 0.00 +0.091 A ATOM 8 C LIG 1 4.165 -0.664 0.402 0.00 0.00 +0.014 A ATOM 9 C LIG 1 3.320 -1.189 1.368 0.00 0.00 +0.097 A ATOM 10 N LIG 1 2.370 -1.961 0.739 0.00 0.00 -0.322 N ATOM 11 C LIG 1 2.596 -1.943 -0.610 0.00 0.00 +0.149 A ATOM 12 N LIG 1 1.822 -2.582 -1.517 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 5.281 0.208 0.722 0.00 0.00 -0.013 A ATOM 14 C LIG 1 5.091 1.326 1.545 0.00 0.00 +0.025 A ATOM 15 C LIG 1 6.169 2.167 1.855 0.00 0.00 +0.080 A ATOM 16 C LIG 1 7.440 1.899 1.345 0.00 0.00 +0.147 A ATOM 17 C LIG 1 7.627 0.781 0.527 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 9.189 0.425 -0.118 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 6.557 -0.060 0.215 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 5.927 3.317 2.750 0.00 0.00 +0.245 C ATOM 21 O LIG 1 6.531 3.470 3.801 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 4.952 4.186 2.342 0.00 0.00 -0.325 N ATOM 23 H LIG 1 4.623 4.196 1.386 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 4.875 5.043 2.875 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 8.482 2.745 1.616 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 9.292 2.359 1.235 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 1.266 -2.646 1.395 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.106 -2.033 1.143 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.115 -0.677 0.864 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.781 -0.219 0.728 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.112 -2.731 1.271 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -1.230 0.164 0.618 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -0.987 1.485 0.239 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.613 2.108 0.061 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -2.073 2.305 0.006 0.00 0.00 +0.134 A ATOM 36 N LIG 1 -3.359 1.902 0.118 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -3.613 0.622 0.471 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -2.558 -0.254 0.743 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -4.934 0.231 0.593 0.00 0.00 -0.310 N ATOM 40 C LIG 1 -5.362 -1.155 0.357 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -6.569 -1.235 -0.609 0.00 0.00 +0.133 C ATOM 42 C LIG 1 -6.166 -0.979 -2.060 0.00 0.00 +0.039 C ATOM 43 O LIG 1 -7.671 -0.368 -0.288 0.00 0.00 -0.371 OA ATOM 44 C LIG 1 -7.358 0.657 0.670 0.00 0.00 +0.133 C ATOM 45 C LIG 1 -8.446 1.718 0.573 0.00 0.00 +0.039 C ATOM 46 C LIG 1 -5.963 1.268 0.434 0.00 0.00 +0.137 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7