REMARK Name = BDB044404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.225 -1.073 -0.363 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.778 -0.700 0.627 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.473 -0.085 1.378 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.087 -1.112 0.544 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.492 -1.841 -0.361 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.017 -0.576 1.649 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.383 -0.961 1.301 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.464 -1.804 0.742 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.475 -0.211 1.665 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.342 0.780 2.385 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.858 -0.758 1.218 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.913 0.208 1.537 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.660 -0.068 2.156 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.088 1.432 0.964 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.062 2.122 1.225 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.098 1.748 0.099 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.091 3.015 -0.602 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -7.019 4.197 0.371 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.800 2.988 -1.436 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.288 3.126 -1.552 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.911 -1.255 -0.242 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.188 -2.007 -0.553 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -9.290 -1.342 -1.107 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.476 -2.032 -1.365 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.571 -3.391 -1.073 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.481 -4.062 -0.521 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.296 -3.374 -0.259 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.610 -1.037 3.059 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -2.630 -2.537 3.261 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -3.814 -3.188 3.634 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.840 -4.573 3.797 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.682 -5.321 3.594 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.497 -4.684 3.232 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.469 -3.298 3.066 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.597 -1.053 0.316 0.00 0.00 +0.231 C ATOM 36 O LIG 1 1.761 -0.459 1.392 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 C LIG 1 2.712 -1.812 -0.390 0.00 0.00 +0.381 C ATOM 38 F LIG 1 3.292 -2.721 0.465 0.00 0.00 -0.187 F ATOM 39 F LIG 1 2.218 -2.588 -1.410 0.00 0.00 -0.187 F BRANCH 37 42 ATOM 40 N LIG 1 5.066 -1.364 -0.947 0.00 0.00 -0.299 N ATOM 41 H LIG 1 5.215 -2.103 -0.265 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 3.774 -0.848 -0.943 0.00 0.00 +0.291 C ATOM 43 O LIG 1 3.498 0.259 -1.400 0.00 0.00 -0.269 OA BRANCH 40 44 ATOM 44 C LIG 1 6.231 -0.511 -1.193 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 C LIG 1 6.375 0.415 0.051 0.00 0.00 +0.234 C ATOM 46 N LIG 1 7.186 1.520 -0.080 0.00 0.00 -0.302 N ATOM 47 H LIG 1 7.244 1.947 -0.998 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 5.868 0.111 1.136 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 7.293 2.474 1.025 0.00 0.00 +0.163 C BRANCH 49 50 ATOM 50 C LIG 1 6.205 3.530 0.791 0.00 0.00 +0.231 C ATOM 51 O LIG 1 6.018 4.066 -0.299 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 5.457 3.873 1.880 0.00 0.00 -0.328 N ATOM 53 H LIG 1 4.667 4.477 1.682 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 5.313 3.189 2.614 0.00 0.00 +0.145 HD ENDBRANCH 49 50 BRANCH 49 55 ATOM 55 C LIG 1 8.654 3.183 1.055 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 9.798 2.244 1.365 0.00 0.00 -0.045 A ATOM 57 C LIG 1 10.667 1.825 0.347 0.00 0.00 +0.004 A ATOM 58 C LIG 1 11.712 0.943 0.627 0.00 0.00 +0.000 A ATOM 59 C LIG 1 11.896 0.469 1.925 0.00 0.00 +0.000 A ATOM 60 C LIG 1 11.039 0.879 2.944 0.00 0.00 +0.000 A ATOM 61 C LIG 1 9.994 1.764 2.667 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 62 ATOM 62 C LIG 1 6.256 0.197 -2.561 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 63 C LIG 1 4.808 -1.231 -4.141 0.00 0.00 +0.007 C ATOM 64 C LIG 1 6.199 -0.685 -3.830 0.00 0.00 -0.015 C ATOM 65 C LIG 1 7.227 -1.815 -3.813 0.00 0.00 +0.007 C ENDBRANCH 62 64 ENDBRANCH 44 62 ENDBRANCH 40 44 ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 1 66 ATOM 66 C LIG 1 0.164 -0.214 -1.636 0.00 0.00 +0.033 C BRANCH 66 67 ATOM 67 C LIG 1 0.409 1.304 -1.469 0.00 0.00 -0.015 C ATOM 68 C LIG 1 -0.803 2.052 -0.909 0.00 0.00 +0.007 C ATOM 69 C LIG 1 0.776 1.910 -2.830 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 1 66 TORSDOF 24