REMARK Name = BDB007197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.554 -1.362 0.601 0.00 0.00 +0.163 A ATOM 2 C LIG 1 4.960 -2.103 -0.518 0.00 0.00 +0.162 A ATOM 3 C LIG 1 4.172 -2.050 -1.676 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.986 -1.300 -1.709 0.00 0.00 -0.030 A ATOM 5 C LIG 1 2.149 -1.212 -2.945 0.00 0.00 +0.132 C ATOM 6 C LIG 1 0.656 -1.031 -2.688 0.00 0.00 +0.225 C ATOM 7 N LIG 1 0.269 -0.308 -1.540 0.00 0.00 -0.260 N ATOM 8 C LIG 1 1.326 0.278 -0.670 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.107 -1.494 -3.542 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 2.579 -0.579 -0.592 0.00 0.00 -0.015 A ATOM 11 C LIG 1 3.360 -0.636 0.570 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 1.651 1.741 -1.009 0.00 0.00 -0.022 A ATOM 13 C LIG 1 2.151 2.592 -0.000 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.467 3.927 -0.270 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.292 4.429 -1.555 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.679 6.075 -1.886 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.801 3.611 -2.570 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.484 2.275 -2.300 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -1.129 0.003 -1.234 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.207 -0.476 -2.008 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -3.546 -0.177 -1.704 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -3.852 0.590 -0.584 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -2.814 1.111 0.189 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -1.479 0.825 -0.138 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 -5.245 0.941 -0.235 0.00 0.00 +0.247 C ATOM 26 N LIG 1 -6.168 -0.068 -0.038 0.00 0.00 -0.283 N ATOM 27 C LIG 1 -7.578 0.225 0.250 0.00 0.00 +0.165 C ATOM 28 C LIG 1 -8.286 -1.075 -0.119 0.00 0.00 +0.065 C ATOM 29 C LIG 1 -7.281 -2.140 0.316 0.00 0.00 +0.134 C ATOM 30 C LIG 1 -5.935 -1.508 -0.051 0.00 0.00 +0.140 C ATOM 31 O LIG 1 -5.525 2.129 -0.069 0.00 0.00 -0.270 OA BRANCH 27 32 ATOM 32 C LIG 1 -7.802 0.602 1.737 0.00 0.00 +0.233 C ATOM 33 N LIG 1 -7.095 1.709 2.159 0.00 0.00 -0.317 N ATOM 34 H LIG 1 -6.556 2.221 1.458 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -7.265 2.268 3.473 0.00 0.00 +0.128 C ATOM 36 O LIG 1 -8.599 0.012 2.464 0.00 0.00 -0.274 OA ENDBRANCH 27 32 BRANCH 29 37 ATOM 37 O LIG 1 -7.519 -3.350 -0.388 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -6.983 -4.044 0.035 0.00 0.00 +0.210 HD ENDBRANCH 29 37 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 39 ATOM 39 O LIG 1 6.098 -2.850 -0.393 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 6.500 -3.647 -1.497 0.00 0.00 +0.277 C ENDBRANCH 2 39 BRANCH 1 41 ATOM 41 O LIG 1 5.213 -1.328 1.805 0.00 0.00 -0.485 OA BRANCH 41 42 ATOM 42 C LIG 1 6.591 -0.927 1.734 0.00 0.00 +0.170 C ATOM 43 C LIG 1 7.422 -2.019 2.408 0.00 0.00 +0.052 C BRANCH 42 45 ATOM 44 C LIG 1 6.050 1.567 1.841 0.00 0.00 +0.007 C ATOM 45 C LIG 1 6.772 0.398 2.498 0.00 0.00 +0.041 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 9