REMARK Name = BDB052950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.701 -0.952 1.731 0.00 0.00 +0.127 C ATOM 2 N LIG 1 0.576 -0.142 1.261 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.144 -0.446 0.395 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.355 1.149 1.661 0.00 0.00 +0.245 C ATOM 5 O LIG 1 1.023 1.765 2.478 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -0.798 1.791 1.002 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -0.613 2.998 0.330 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.698 3.594 -0.312 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -2.960 2.996 -0.257 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -3.140 1.786 0.427 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.506 1.211 0.508 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -5.497 1.913 0.339 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -4.649 -0.120 0.849 0.00 0.00 -0.301 N ATOM 14 H LIG 1 -5.578 -0.177 1.252 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -4.618 -1.105 -0.241 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -3.205 -1.419 -0.724 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -2.346 -2.285 -0.017 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -1.068 -2.600 -0.504 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -0.641 -2.019 -1.707 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.466 -1.137 -2.402 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.175 -3.574 0.228 0.00 0.00 +0.195 C ATOM 22 O LIG 1 1.098 -2.979 0.483 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 -2.740 -0.844 -1.918 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -2.056 1.184 1.066 0.00 0.00 +0.026 A ATOM 25 C LIG 1 1.237 -2.425 1.800 0.00 0.00 +0.185 C ENDROOT BRANCH 15 26 ATOM 26 C LIG 1 -5.411 -2.366 0.113 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -5.500 -2.856 1.429 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -6.223 -4.018 1.710 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.861 -4.710 0.683 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.774 -4.246 -0.627 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.053 -3.084 -0.912 0.00 0.00 +0.006 A ENDBRANCH 15 26 BRANCH 8 32 ATOM 32 N LIG 1 -1.569 4.825 -1.050 0.00 0.00 -0.211 N ATOM 33 C LIG 1 -1.147 5.991 -0.231 0.00 0.00 +0.157 C BRANCH 32 34 ATOM 34 S LIG 1 -0.730 4.711 -2.543 0.00 0.00 +0.042 S ATOM 35 O LIG 1 -0.678 6.038 -3.124 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 0.481 3.941 -2.355 0.00 0.00 -0.155 OA ATOM 37 C LIG 1 -1.868 3.754 -3.522 0.00 0.00 +0.218 C ENDBRANCH 32 34 ENDBRANCH 8 32 BRANCH 1 38 ATOM 38 C LIG 1 2.953 -0.789 0.822 0.00 0.00 +0.138 C BRANCH 38 39 ATOM 39 O LIG 1 2.595 -1.031 -0.548 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 2.181 -1.920 -0.552 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 3.581 0.612 0.902 0.00 0.00 +0.046 C BRANCH 41 42 ATOM 42 C LIG 1 5.084 0.703 0.525 0.00 0.00 +0.080 C BRANCH 42 46 ATOM 43 C LIG 1 5.116 -0.752 -2.980 0.00 0.00 +0.128 C ATOM 44 N LIG 1 4.913 0.099 -1.835 0.00 0.00 -0.318 N ATOM 45 H LIG 1 4.008 0.555 -1.771 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 5.486 -0.235 -0.623 0.00 0.00 +0.216 C ATOM 47 O LIG 1 6.252 -1.185 -0.490 0.00 0.00 -0.276 OA ENDBRANCH 42 46 BRANCH 42 48 ATOM 48 C LIG 1 6.008 0.625 1.777 0.00 0.00 -0.005 C ATOM 49 C LIG 1 7.473 0.921 1.435 0.00 0.00 +0.008 C ATOM 50 C LIG 1 5.901 -0.669 2.586 0.00 0.00 +0.008 C ENDBRANCH 42 48 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 9