REMARK Name = BDB026746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.301 -0.034 -0.438 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.509 -1.267 -0.283 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.899 -0.944 0.343 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.597 -0.021 -0.506 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.888 1.212 -0.624 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.334 1.208 -0.513 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.302 2.264 -0.487 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.589 -2.054 -1.595 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.909 -1.448 -2.820 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.984 -2.203 -3.995 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.745 -3.573 -3.956 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.835 -4.500 -5.402 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.434 -4.197 -2.752 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.357 -3.442 -1.579 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.749 -2.171 0.619 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -3.736 -2.606 -0.280 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.481 -3.758 -0.017 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.246 -4.483 1.148 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.161 -5.904 1.471 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.272 -4.067 2.053 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.526 -2.916 1.789 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.722 -0.035 -0.030 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 1.808 -0.050 1.521 0.00 0.00 +0.234 C ATOM 24 N LIG 1 3.033 0.351 2.026 0.00 0.00 -0.314 N ATOM 25 H LIG 1 3.604 0.921 1.414 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.880 -0.419 2.240 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.220 0.491 3.457 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 4.690 0.591 3.848 0.00 0.00 +0.030 C BRANCH 28 29 ATOM 29 C LIG 1 5.320 1.922 3.439 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 6.751 2.017 3.894 0.00 0.00 +0.305 C ATOM 31 O LIG 1 7.385 1.187 4.521 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 7.317 3.181 3.522 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 8.231 3.128 3.874 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 2.576 -1.164 -0.631 0.00 0.00 +0.032 C BRANCH 34 36 ATOM 35 C LIG 1 3.603 -2.125 -2.725 0.00 0.00 +0.004 C ATOM 36 C LIG 1 2.849 -0.949 -2.123 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 22 34 ENDBRANCH 1 22 BRANCH 5 37 ATOM 37 C LIG 1 -2.471 2.208 0.402 0.00 0.00 +0.076 C BRANCH 37 38 ATOM 38 C LIG 1 -3.119 3.401 -0.266 0.00 0.00 -0.044 A ATOM 39 C LIG 1 -4.474 3.366 -0.618 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.068 4.461 -1.250 0.00 0.00 +0.019 A ATOM 41 C LIG 1 -4.310 5.600 -1.542 0.00 0.00 +0.052 A ATOM 42 C LIG 1 -2.954 5.636 -1.202 0.00 0.00 +0.019 A ATOM 43 C LIG 1 -2.361 4.541 -0.569 0.00 0.00 +0.005 A BRANCH 41 44 ATOM 44 C LIG 1 -4.918 6.723 -2.191 0.00 0.00 +0.099 C ATOM 45 N LIG 1 -5.410 7.634 -2.717 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 14