REMARK Name = BDB029069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.853 0.424 -2.145 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.542 -0.709 -1.808 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.679 -0.332 -1.125 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.581 -1.375 -0.675 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.144 -2.661 -1.019 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.959 -2.879 -1.708 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.969 -3.780 -0.618 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.617 -1.154 -0.053 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.683 1.090 -1.040 0.00 0.00 +0.014 A ATOM 10 N LIG 1 3.131 -1.962 -2.113 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.535 1.524 -1.685 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.637 1.998 -0.426 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.149 1.723 0.846 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.116 2.556 1.429 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.549 3.697 0.750 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.014 3.990 -0.509 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 7.536 5.391 -1.374 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 6.069 3.147 -1.098 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.651 2.192 2.763 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.790 2.999 3.670 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.969 0.870 2.932 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.433 0.621 3.796 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.017 0.221 2.156 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.519 4.498 1.291 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.633 5.273 0.712 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.615 0.454 -2.903 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.297 -1.042 -1.510 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.055 -1.689 -1.742 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.399 0.241 -2.024 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.412 1.149 -1.859 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -2.756 -1.362 0.651 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -2.687 -2.667 0.993 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.663 -3.408 0.514 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -0.669 -2.913 -0.309 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.572 -3.976 -0.859 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -0.718 -1.566 -0.668 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -1.772 -0.794 -0.166 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.183 -0.480 -0.926 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.529 0.306 0.215 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -3.804 -0.586 1.156 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -4.653 -1.266 2.151 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -5.539 -0.245 2.897 0.00 0.00 +0.103 C ATOM 43 N LIG 1 -6.390 0.601 2.036 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 -5.546 1.211 0.986 0.00 0.00 +0.106 C BRANCH 43 45 ATOM 45 C LIG 1 -7.561 -0.123 1.547 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -8.572 0.833 0.983 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -9.828 0.294 0.343 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -8.788 0.969 -0.504 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9