REMARK Name = BDB044822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 0.559 -2.518 0.00 0.00 +0.093 A ATOM 2 C LIG 1 1.148 0.856 -1.757 0.00 0.00 +0.027 A ATOM 3 C LIG 1 2.098 1.232 -2.699 0.00 0.00 +0.067 A ATOM 4 C LIG 1 3.404 1.614 -2.368 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.792 1.597 -1.016 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.838 1.222 -0.056 0.00 0.00 +0.005 A ATOM 7 N LIG 1 1.465 1.131 -3.906 0.00 0.00 -0.276 N ATOM 8 H LIG 1 1.850 1.328 -4.822 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 1.531 0.843 -0.403 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.198 0.701 -3.833 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.186 2.004 -0.595 0.00 0.00 +0.040 C ATOM 12 C LIG 1 6.149 1.031 0.055 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.873 -0.415 0.357 0.00 0.00 -0.008 A ATOM 14 C LIG 1 6.495 -0.721 1.581 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.452 -1.969 2.170 0.00 0.00 +0.026 A ATOM 16 C LIG 1 5.752 -2.966 1.490 0.00 0.00 +0.040 A ATOM 17 C LIG 1 5.134 -2.684 0.264 0.00 0.00 +0.124 A ATOM 18 F LIG 1 4.475 -3.664 -0.370 0.00 0.00 -0.205 F ATOM 19 N LIG 1 7.147 0.413 2.068 0.00 0.00 -0.284 N ATOM 20 H LIG 1 7.683 0.464 2.921 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 5.189 -1.416 -0.315 0.00 0.00 +0.044 A ATOM 22 C LIG 1 7.003 1.492 1.214 0.00 0.00 +0.228 C ATOM 23 O LIG 1 7.466 2.612 1.347 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 6.405 1.507 -1.346 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 26 ATOM 25 C LIG 1 -1.871 0.461 -0.860 0.00 0.00 +0.010 C ATOM 26 C LIG 1 -1.305 0.129 -2.033 0.00 0.00 +0.031 C BRANCH 25 30 ATOM 27 C LIG 1 -5.736 -0.836 0.487 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -4.648 -0.757 1.367 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -3.394 -0.337 0.914 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.197 -0.004 -0.431 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -4.285 -0.072 -1.308 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.541 -0.490 -0.856 0.00 0.00 +0.005 A BRANCH 27 33 ATOM 33 C LIG 1 -7.090 -1.306 0.977 0.00 0.00 +0.119 C BRANCH 33 35 ATOM 34 C LIG 1 -8.795 -1.169 2.669 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -7.621 -0.508 2.097 0.00 0.00 -0.304 NA ATOM 36 C LIG 1 -7.974 0.848 1.668 0.00 0.00 +0.104 C ENDBRANCH 33 35 ENDBRANCH 27 33 ENDBRANCH 25 30 ENDBRANCH 1 26 TORSDOF 5