REMARK Name = BDB013295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.018 0.076 1.138 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.800 -0.258 -0.057 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.977 -1.246 0.183 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.605 -2.289 1.236 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.142 -1.631 2.531 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.043 -0.725 2.276 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.944 -0.668 3.114 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.345 1.003 -0.736 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.047 1.977 -0.006 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.555 3.112 -0.641 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.370 3.280 -2.011 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.998 4.678 -2.793 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.681 2.324 -2.752 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.170 1.189 -2.118 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.453 -1.911 -1.108 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.714 -1.581 -1.633 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.159 -2.159 -2.822 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.705 -1.738 -3.449 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.361 -3.072 -3.506 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.107 -3.406 -2.999 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.655 -2.829 -1.810 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.193 0.970 0.907 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 2.219 3.223 1.580 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.219 2.130 1.928 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.530 0.193 0.846 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.410 0.830 -0.086 0.00 0.00 -0.378 OA BRANCH 26 27 ATOM 27 C LIG 1 4.688 0.200 -0.116 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.527 0.908 -1.129 0.00 0.00 +0.015 C ATOM 29 C LIG 1 5.419 0.561 -2.592 0.00 0.00 +0.006 C ATOM 30 C LIG 1 6.660 0.196 -1.823 0.00 0.00 +0.006 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -2.208 -0.838 3.295 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -3.193 -1.735 3.991 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -3.204 -2.952 4.009 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.140 -1.029 4.639 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -4.707 -1.710 5.059 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11