REMARK Name = BDB013301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.292 -0.132 0.998 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.235 -0.037 -0.142 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.643 -0.678 0.105 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.815 -1.223 1.528 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.230 -0.221 2.521 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.724 -0.227 2.319 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.047 -0.316 3.272 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.393 1.393 -0.667 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.615 1.591 -2.043 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.782 2.877 -2.563 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.735 3.978 -1.714 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.939 5.561 -2.354 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.524 3.804 -0.349 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.357 2.518 0.173 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.987 -1.738 -0.934 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.244 -2.924 -1.048 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.572 -3.873 -2.018 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -1.642 -5.315 -2.146 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.640 -3.659 -2.884 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.388 -2.488 -2.779 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.064 -1.534 -1.811 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.164 -0.325 0.728 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 2.885 -2.218 0.349 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.421 -1.808 0.367 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.740 0.672 -0.302 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.168 0.691 -0.243 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 3.725 1.621 -1.172 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 C LIG 1 5.261 1.688 -1.040 0.00 0.00 +0.084 C ATOM 29 C LIG 1 5.904 0.318 -1.269 0.00 0.00 +0.043 C ATOM 30 C LIG 1 5.664 2.227 0.334 0.00 0.00 +0.043 C BRANCH 28 31 ATOM 31 O LIG 1 5.771 2.599 -2.022 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 5.665 2.188 -2.897 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -2.583 -0.578 3.972 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -4.002 -0.200 4.319 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -4.799 0.318 3.554 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.316 -0.502 5.600 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.579 -0.899 6.104 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12