REMARK Name = BDB006263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.279 -0.101 0.798 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.282 -0.677 -0.023 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.906 -0.353 0.601 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.381 -0.508 0.532 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.815 -0.055 1.893 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.708 0.393 2.673 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.688 0.841 3.808 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.552 0.171 1.833 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.756 0.263 2.014 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.141 -0.090 2.335 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.168 -0.740 1.521 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -6.458 -0.783 1.891 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -7.646 -1.560 0.920 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.883 -0.161 3.179 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -8.040 -0.157 3.581 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.865 0.413 3.902 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.136 0.838 4.782 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.550 0.450 3.501 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.862 0.400 -0.588 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.505 -0.165 -1.706 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.978 0.641 -2.746 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.818 2.022 -2.681 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.396 3.011 -3.963 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.193 2.604 -1.583 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.721 1.800 -0.542 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.280 0.322 -0.601 0.00 0.00 +0.245 A ATOM 27 C LIG 1 2.665 0.071 0.601 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.514 0.062 1.683 0.00 0.00 +0.147 A ATOM 29 N LIG 1 4.854 0.194 1.585 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.383 0.373 0.366 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.618 0.448 -0.735 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 6.763 0.524 0.240 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.289 0.232 -1.083 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.532 0.040 1.376 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.247 0.932 -2.873 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.503 0.571 -1.712 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.556 -1.568 -1.208 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -0.041 -1.021 -2.503 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.035 -2.987 -0.948 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6