REMARK Name = BDB014682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.428 -0.065 -1.498 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -0.059 -1.057 -0.498 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.611 -1.171 -0.462 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.205 0.115 -0.301 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 -1.822 1.074 -1.279 0.00 0.00 +0.148 C ATOM 6 C LIG 1 -2.619 0.801 -2.566 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.316 1.114 -1.661 0.00 0.00 +0.249 C ATOM 8 O LIG 1 0.170 2.139 -2.149 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.554 -2.443 -0.699 0.00 0.00 -0.024 A ATOM 10 C LIG 1 1.355 -3.005 0.310 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.916 -4.274 0.148 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.680 -4.992 -1.021 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.369 -6.556 -1.220 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.889 -4.452 -2.032 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.328 -3.183 -1.872 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.123 -2.006 0.703 0.00 0.00 -0.015 A ATOM 17 C LIG 1 -2.044 -1.528 2.023 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -2.510 -2.304 3.084 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.418 -1.696 4.690 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.050 -3.566 2.850 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.131 -4.054 1.547 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.672 -3.278 0.479 0.00 0.00 +0.006 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.907 0.041 -1.691 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.218 0.329 -3.151 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.926 -0.683 -4.234 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.347 -0.393 -3.849 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.526 1.092 -0.755 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.124 0.569 -0.159 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.904 -0.611 0.661 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 5.027 0.503 -1.293 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 3.749 2.099 2.123 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.712 1.911 0.942 0.00 0.00 +0.080 C ATOM 33 C LIG 1 6.095 1.506 1.483 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.844 3.225 0.162 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.181 2.489 -0.727 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 C LIG 1 -3.291 2.492 0.290 0.00 0.00 +0.065 A ATOM 37 N LIG 1 -2.941 2.244 1.625 0.00 0.00 -0.143 N ATOM 38 O LIG 1 -1.722 2.101 1.980 0.00 0.00 -0.164 OA ATOM 39 C LIG 1 -3.939 2.160 2.576 0.00 0.00 +0.148 A ATOM 40 C LIG 1 -5.279 2.320 2.231 0.00 0.00 +0.078 A ATOM 41 C LIG 1 -5.625 2.577 0.903 0.00 0.00 +0.018 A ATOM 42 C LIG 1 -4.635 2.661 -0.070 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.352 2.220 3.241 0.00 0.00 +0.338 C ATOM 44 O LIG 1 -7.542 2.349 3.023 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.880 1.963 4.472 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 -6.679 1.908 5.038 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11