REMARK Name = BDB020114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 -0.166 -0.104 0.00 0.00 +0.140 A ATOM 2 C LIG 1 -1.935 -0.159 0.102 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.528 0.938 0.749 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.766 2.041 1.164 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -0.382 2.023 0.926 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.231 0.941 0.273 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.775 -1.261 -0.339 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -2.916 -1.897 -1.611 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.803 -2.914 -1.536 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.224 -2.903 -0.262 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.205 -3.871 0.168 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.639 -1.937 0.497 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -2.215 -1.546 -2.900 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.016 -1.700 -3.991 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.117 -2.322 -3.118 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.786 -0.254 -2.933 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 2 7 BRANCH 6 17 ATOM 17 C LIG 1 1.699 1.039 0.033 0.00 0.00 +0.248 C ATOM 18 N LIG 1 2.171 0.411 -1.094 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.514 -0.183 -1.587 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.383 1.680 0.824 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.567 0.210 -1.439 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.203 -0.917 -0.640 0.00 0.00 -0.027 A ATOM 23 C LIG 1 4.521 -0.781 0.723 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.086 -1.839 1.450 0.00 0.00 -0.015 A ATOM 25 C LIG 1 5.390 -1.692 2.909 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.309 -3.053 0.800 0.00 0.00 +0.126 A ATOM 27 F LIG 1 5.821 -4.091 1.477 0.00 0.00 -0.205 F ATOM 28 C LIG 1 5.004 -3.215 -0.546 0.00 0.00 +0.039 A ATOM 29 C LIG 1 4.455 -2.152 -1.264 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.373 1.482 -1.411 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.500 1.704 -2.394 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.230 2.499 -2.519 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 6 17 BRANCH 1 33 ATOM 33 O LIG 1 0.039 -1.253 -0.711 0.00 0.00 -0.491 OA BRANCH 33 35 ATOM 34 C LIG 1 0.822 -3.494 -0.453 0.00 0.00 +0.048 C ATOM 35 C LIG 1 0.474 -2.208 0.272 0.00 0.00 +0.226 C ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 4 36 ATOM 36 C LIG 1 -2.374 3.221 1.899 0.00 0.00 +0.158 C BRANCH 36 37 ATOM 37 N LIG 1 -3.752 3.514 1.489 0.00 0.00 -0.326 N ATOM 38 C LIG 1 -4.040 4.132 0.261 0.00 0.00 +0.126 A ATOM 39 N LIG 1 -3.182 4.449 -0.658 0.00 0.00 -0.283 NA ATOM 40 H LIG 1 -2.238 4.171 -0.397 0.00 0.00 +0.188 HD ATOM 41 C LIG 1 -5.466 4.475 -0.073 0.00 0.00 +0.048 A ATOM 42 C LIG 1 -6.420 4.170 0.821 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -6.088 3.535 2.071 0.00 0.00 +0.140 A ATOM 44 F LIG 1 -7.080 3.249 2.936 0.00 0.00 -0.204 F ATOM 45 C LIG 1 -4.814 3.241 2.359 0.00 0.00 +0.126 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10