REMARK Name = BDB023831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.612 0.533 0.978 0.00 0.00 +0.014 A ATOM 2 C LIG 1 2.664 -0.172 -0.250 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.733 -1.192 -0.188 0.00 0.00 +0.149 A ATOM 4 N LIG 1 1.421 -2.105 -1.147 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 2.172 -1.975 -2.199 0.00 0.00 +0.115 A ATOM 6 C LIG 1 2.097 -2.824 -3.433 0.00 0.00 +0.076 C ATOM 7 C LIG 1 3.425 -2.519 -4.122 0.00 0.00 +0.029 C ATOM 8 C LIG 1 3.759 -1.103 -3.683 0.00 0.00 +0.127 C ATOM 9 N LIG 1 3.163 -1.008 -2.379 0.00 0.00 -0.296 N ATOM 10 N LIG 1 1.132 -1.138 1.042 0.00 0.00 -0.322 N ATOM 11 C LIG 1 3.449 -0.015 -1.459 0.00 0.00 +0.264 A ATOM 12 O LIG 1 4.252 0.893 -1.647 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 1.651 -0.085 1.759 0.00 0.00 +0.097 A ENDROOT BRANCH 1 19 ATOM 14 C LIG 1 5.519 2.604 2.167 0.00 0.00 +0.081 A ATOM 15 C LIG 1 4.924 3.870 2.218 0.00 0.00 +0.164 A ATOM 16 C LIG 1 3.576 4.018 1.882 0.00 0.00 +0.166 A ATOM 17 F LIG 1 3.026 5.241 1.936 0.00 0.00 -0.202 F ATOM 18 C LIG 1 2.799 2.934 1.491 0.00 0.00 +0.050 A ATOM 19 C LIG 1 3.385 1.670 1.424 0.00 0.00 -0.012 A ATOM 20 C LIG 1 4.735 1.506 1.763 0.00 0.00 +0.025 A BRANCH 14 24 ATOM 21 N LIG 1 7.741 3.388 2.820 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.378 4.336 2.816 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.705 3.219 3.068 0.00 0.00 +0.145 HD ATOM 24 C LIG 1 6.941 2.326 2.520 0.00 0.00 +0.245 C ATOM 25 O LIG 1 7.388 1.184 2.545 0.00 0.00 -0.270 OA ENDBRANCH 14 24 BRANCH 15 26 ATOM 26 O LIG 1 5.624 4.993 2.588 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 5.000 5.745 2.536 0.00 0.00 +0.292 HD ENDBRANCH 15 26 ENDBRANCH 1 19 BRANCH 10 28 ATOM 28 C LIG 1 0.124 -2.069 1.517 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -1.286 -1.617 1.190 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -1.528 -1.438 -0.164 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.734 -1.580 -0.793 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -2.114 -1.480 2.089 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.732 -1.016 -0.787 0.00 0.00 +0.060 A ATOM 34 C LIG 1 -2.737 -0.799 -2.166 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 -1.322 -1.020 -3.131 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 -3.920 -0.382 -2.754 0.00 0.00 +0.235 A ATOM 37 F LIG 1 -3.953 -0.160 -4.079 0.00 0.00 -0.182 F ATOM 38 N LIG 1 -5.073 -0.179 -2.084 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 -5.088 -0.403 -0.755 0.00 0.00 +0.126 A ATOM 40 C LIG 1 -3.925 -0.806 -0.089 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 -6.265 -0.188 -0.070 0.00 0.00 -0.315 N ATOM 42 C LIG 1 -6.625 -0.963 1.118 0.00 0.00 +0.106 C ATOM 43 C LIG 1 -8.150 -1.068 1.056 0.00 0.00 +0.020 C ATOM 44 C LIG 1 -8.559 0.144 0.234 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -7.453 0.219 -0.814 0.00 0.00 +0.106 C ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7