REMARK Name = BDB046328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.222 -0.977 -0.158 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.840 -0.503 1.048 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.750 -1.252 1.675 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.400 -2.521 -0.224 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 -1.140 -3.106 1.103 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -0.158 -2.967 1.352 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 -1.250 -4.120 1.047 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -2.745 -2.992 -0.839 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 -4.130 -2.794 -0.148 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 -4.303 -3.551 1.209 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -5.708 -3.379 1.808 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -4.051 -5.060 1.057 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -4.524 -1.294 -0.081 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 -5.964 -0.973 -0.429 0.00 0.00 -0.043 A ATOM 15 C LIG 1 -6.761 -0.242 0.462 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -8.075 0.102 0.130 0.00 0.00 +0.162 A ATOM 17 C LIG 1 -8.637 -0.306 -1.090 0.00 0.00 +0.162 A ATOM 18 C LIG 1 -7.834 -1.010 -1.990 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -6.510 -1.334 -1.665 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 -9.948 0.024 -1.310 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.585 -0.557 -2.439 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 -8.767 0.795 1.093 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 -9.205 2.075 0.626 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 -9.209 3.054 1.796 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 -10.230 2.665 2.864 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -10.213 3.603 3.943 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 -11.032 4.740 3.705 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 0.241 -0.501 -0.097 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 1.073 -0.739 -1.374 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 2.894 0.749 -0.615 0.00 0.00 -0.315 N ATOM 31 H LIG 1 2.158 1.413 -0.409 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.558 -0.499 -1.082 0.00 0.00 +0.216 C ATOM 33 O LIG 1 3.384 -1.392 -1.261 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 4.225 1.056 -0.117 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 5.165 1.730 -1.150 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.509 0.762 -2.298 0.00 0.00 +0.014 C ATOM 37 C LIG 1 4.489 2.978 -1.756 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 6.469 2.208 -0.452 0.00 0.00 +0.153 C BRANCH 38 42 ATOM 39 C LIG 1 8.395 -0.382 1.097 0.00 0.00 +0.083 A ATOM 40 N LIG 1 7.685 0.159 2.138 0.00 0.00 -0.135 NA ATOM 41 N LIG 1 6.941 1.147 1.665 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 7.157 1.215 0.342 0.00 0.00 -0.251 N ATOM 43 C LIG 1 8.071 0.291 -0.061 0.00 0.00 +0.133 A BRANCH 39 44 ATOM 44 C LIG 1 9.303 -1.538 1.309 0.00 0.00 +0.059 C BRANCH 44 45 ATOM 45 C LIG 1 10.518 -1.234 2.191 0.00 0.00 +0.006 C BRANCH 45 46 ATOM 46 C LIG 1 11.746 -0.703 1.439 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 11.612 0.674 0.785 0.00 0.00 -0.000 C BRANCH 47 49 ATOM 48 C LIG 1 11.282 3.152 1.097 0.00 0.00 +0.004 C ATOM 49 C LIG 1 11.337 1.797 1.785 0.00 0.00 -0.003 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 38 42 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 50 ATOM 50 C LIG 1 0.546 -0.025 -2.645 0.00 0.00 -0.005 C ATOM 51 C LIG 1 0.388 1.491 -2.532 0.00 0.00 +0.008 C ATOM 52 C LIG 1 1.395 -0.368 -3.877 0.00 0.00 +0.008 C ENDBRANCH 29 50 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 27