REMARK Name = BDB054698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.127 -0.012 1.902 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.376 -0.328 0.758 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.999 -0.607 0.831 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.616 -0.553 2.083 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.881 -0.249 3.229 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.486 0.019 3.139 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.410 0.654 2.683 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -2.503 0.248 1.721 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -2.833 0.201 0.766 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.178 0.930 3.853 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -6.704 0.026 0.877 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -7.452 1.115 1.354 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -6.896 2.043 2.256 0.00 0.00 +0.057 A ATOM 14 C LIG 1 -5.573 1.866 2.683 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -4.811 0.798 2.199 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -5.377 -0.129 1.310 0.00 0.00 +0.039 A BRANCH 11 21 ATOM 17 C LIG 1 -9.803 -2.419 -2.223 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -8.658 -1.975 -1.397 0.00 0.00 +0.056 A ATOM 19 N LIG 1 -7.489 -2.685 -1.389 0.00 0.00 -0.241 NA ATOM 20 C LIG 1 -6.697 -2.037 -0.565 0.00 0.00 +0.204 A ATOM 21 N LIG 1 -7.286 -0.911 -0.029 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -8.556 -0.880 -0.567 0.00 0.00 +0.115 A ENDBRANCH 11 21 BRANCH 13 23 ATOM 23 C LIG 1 -7.725 3.188 2.790 0.00 0.00 +0.418 C ATOM 24 F LIG 1 -8.380 2.860 3.935 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.985 4.294 3.077 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -8.683 3.598 1.913 0.00 0.00 -0.166 F ENDBRANCH 13 23 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 N LIG 1 1.704 -0.870 -0.358 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.146 -1.311 -1.080 0.00 0.00 +0.152 HD BRANCH 27 29 ATOM 29 C LIG 1 3.055 -0.682 -0.706 0.00 0.00 +0.033 A ATOM 30 C LIG 1 3.865 0.282 -0.093 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.190 0.367 -0.479 0.00 0.00 +0.043 A ATOM 32 N LIG 1 6.138 1.261 0.005 0.00 0.00 -0.281 N ATOM 33 H LIG 1 5.977 1.968 0.706 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 7.369 1.071 -0.599 0.00 0.00 +0.249 C ATOM 35 C LIG 1 7.169 -0.070 -1.570 0.00 0.00 +0.048 C ATOM 36 C LIG 1 8.025 -0.668 -2.415 0.00 0.00 +0.039 C ATOM 37 O LIG 1 8.382 1.705 -0.376 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 5.754 -0.470 -1.442 0.00 0.00 +0.008 A ATOM 39 C LIG 1 4.975 -1.433 -2.056 0.00 0.00 +0.012 A ATOM 40 C LIG 1 3.627 -1.534 -1.680 0.00 0.00 +0.024 A BRANCH 36 41 ATOM 41 C LIG 1 9.401 -0.400 -2.650 0.00 0.00 +0.040 A ATOM 42 N LIG 1 10.105 0.585 -1.998 0.00 0.00 -0.361 N ATOM 43 H LIG 1 9.727 1.213 -1.293 0.00 0.00 +0.165 HD ATOM 44 C LIG 1 11.406 0.605 -2.433 0.00 0.00 +0.083 A ATOM 45 C LIG 1 11.552 -0.379 -3.380 0.00 0.00 +0.019 A ATOM 46 C LIG 1 10.294 -1.011 -3.517 0.00 0.00 +0.027 A ENDBRANCH 36 41 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 7