REMARK Name = BDB006694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.665 1.300 1.961 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -3.161 0.353 0.939 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.840 0.061 0.587 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.427 0.363 0.883 0.00 0.00 +0.146 C ATOM 5 N LIG 1 0.277 -0.540 -0.099 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.661 -1.276 -0.885 0.00 0.00 +0.270 C ATOM 7 O LIG 1 -0.480 -2.096 -1.767 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.927 -0.862 -0.406 0.00 0.00 +0.130 A ATOM 9 N LIG 1 -3.232 -1.109 -0.635 0.00 0.00 -0.253 N ATOM 10 N LIG 1 -4.021 -0.359 0.183 0.00 0.00 -0.175 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.669 -0.647 -0.152 0.00 0.00 +0.055 A ATOM 12 C LIG 1 2.482 0.025 0.693 0.00 0.00 +0.118 A ATOM 13 N LIG 1 3.864 -0.110 0.593 0.00 0.00 -0.285 N ATOM 14 C LIG 1 4.492 -0.917 -0.334 0.00 0.00 +0.164 A ATOM 15 N LIG 1 5.795 -0.841 -0.173 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 6.042 0.028 0.865 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 3.677 -1.649 -1.252 0.00 0.00 -0.004 A ATOM 18 C LIG 1 4.266 -2.550 -2.307 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.885 0.467 1.318 0.00 0.00 +0.135 A ATOM 20 C LIG 1 4.685 1.428 2.424 0.00 0.00 +0.088 C ATOM 21 C LIG 1 2.332 -1.504 -1.148 0.00 0.00 +0.032 A ENDBRANCH 5 11 BRANCH 4 22 ATOM 22 C LIG 1 -0.258 1.850 0.640 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -0.133 2.396 -0.650 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.022 3.773 -0.833 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.050 4.620 0.271 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.241 6.314 0.046 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.077 4.103 1.557 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.231 2.727 1.742 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 9 29 ATOM 29 C LIG 1 -3.729 -2.017 -1.686 0.00 0.00 +0.135 C ATOM 30 C LIG 1 -3.572 -3.498 -1.300 0.00 0.00 +0.109 C ATOM 31 N LIG 1 -4.981 -3.521 -0.854 0.00 0.00 -0.312 NA ATOM 32 H LIG 1 -5.092 -3.357 0.149 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 -5.239 -2.299 -1.647 0.00 0.00 +0.109 C ENDBRANCH 9 29 TORSDOF 3