REMARK Name = BDB040001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.581 0.401 0.654 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.492 0.801 1.458 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.581 0.971 2.660 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.641 1.007 0.567 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.923 1.409 0.893 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.857 1.531 -0.144 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.461 1.245 -1.475 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.151 0.837 -1.789 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.249 0.725 -0.736 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.189 0.317 -0.747 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.207 -0.624 0.557 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.882 -0.322 0.174 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.903 0.107 1.090 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.283 0.237 2.428 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.589 -0.044 2.836 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.537 -0.469 1.909 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.243 -1.086 -0.468 0.00 0.00 +0.034 C ATOM 18 C LIG 1 5.914 -2.439 -0.244 0.00 0.00 +0.016 C ATOM 19 C LIG 1 4.882 -2.307 -1.318 0.00 0.00 +0.016 C BRANCH 17 20 ATOM 20 C LIG 1 6.063 0.045 -1.108 0.00 0.00 +0.244 C ATOM 21 F LIG 1 6.433 -0.347 -2.368 0.00 0.00 -0.236 F BRANCH 20 24 ATOM 22 C LIG 1 9.078 -0.414 -1.836 0.00 0.00 +0.151 C ATOM 23 N LIG 1 8.569 0.258 -0.670 0.00 0.00 -0.318 N ATOM 24 C LIG 1 7.261 0.484 -0.324 0.00 0.00 +0.168 A ATOM 25 N LIG 1 7.247 1.163 0.809 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 8.543 1.362 1.213 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 9.326 0.815 0.315 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.734 0.528 -3.201 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.274 -0.747 -3.335 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.716 1.331 -3.621 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.728 0.670 -4.118 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.281 1.958 0.151 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -6.245 0.917 -0.218 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 -7.620 1.315 0.165 0.00 0.00 +0.095 C ATOM 35 C LIG 1 -7.838 -0.127 0.706 0.00 0.00 +0.016 C ATOM 36 C LIG 1 -8.448 -1.088 -0.318 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -6.287 -0.165 0.795 0.00 0.00 +0.095 C BRANCH 35 38 ATOM 38 C LIG 1 -8.563 -0.161 2.046 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 -8.518 -1.470 2.606 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 -7.592 -1.672 2.824 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 9