REMARK Name = BDB064897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.938 -1.589 -0.809 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.633 -0.298 -0.730 0.00 0.00 -0.267 N ATOM 3 C LIG 1 -1.106 0.943 -1.038 0.00 0.00 +0.222 C ATOM 4 O LIG 1 -1.835 1.918 -1.252 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -3.077 -0.450 -0.759 0.00 0.00 +0.201 C ATOM 6 N LIG 1 -3.295 -1.868 -0.840 0.00 0.00 -0.280 N ATOM 7 C LIG 1 -4.559 -2.407 -1.286 0.00 0.00 +0.134 C ATOM 8 C LIG 1 -2.105 -2.530 -1.096 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -1.994 -3.701 -1.432 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.760 0.185 0.448 0.00 0.00 +0.038 A ATOM 11 C LIG 1 -4.992 0.868 0.311 0.00 0.00 +0.169 A ATOM 12 C LIG 1 -5.542 1.565 1.409 0.00 0.00 +0.164 A ATOM 13 C LIG 1 -4.919 1.499 2.661 0.00 0.00 +0.082 A ATOM 14 C LIG 1 -3.728 0.782 2.807 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -3.153 0.127 1.717 0.00 0.00 +0.043 A BRANCH 14 16 ATOM 16 N LIG 1 -3.060 0.741 4.112 0.00 0.00 +0.057 N ATOM 17 O LIG 1 -3.451 1.536 4.980 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 -2.155 -0.088 4.277 0.00 0.00 -0.126 OA ENDBRANCH 14 16 BRANCH 12 19 ATOM 19 O LIG 1 -6.696 2.284 1.221 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -6.795 3.497 1.966 0.00 0.00 +0.277 C ENDBRANCH 12 19 BRANCH 11 21 ATOM 21 O LIG 1 -5.530 0.832 -0.951 0.00 0.00 -0.477 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.943 0.918 -1.074 0.00 0.00 +0.349 C BRANCH 22 23 ATOM 23 C LIG 1 -7.408 0.226 -2.349 0.00 0.00 +0.343 C ATOM 24 O LIG 1 -6.717 -0.488 -3.061 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 -8.719 0.449 -2.621 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 -9.170 1.028 -1.978 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 5 10 BRANCH 1 28 ATOM 27 C LIG 1 0.825 -3.036 0.287 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -0.283 -2.015 0.508 0.00 0.00 +0.029 C ENDBRANCH 1 28 BRANCH 3 29 ATOM 29 C LIG 1 0.400 1.102 -1.158 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 C LIG 1 1.196 1.072 0.131 0.00 0.00 +0.045 A ATOM 31 C LIG 1 2.489 0.492 0.138 0.00 0.00 +0.140 A ATOM 32 O LIG 1 2.911 -0.021 -1.062 0.00 0.00 -0.455 OA ATOM 33 C LIG 1 4.158 -0.579 -1.182 0.00 0.00 +0.140 A ATOM 34 C LIG 1 4.500 -1.033 -2.478 0.00 0.00 +0.047 A ATOM 35 C LIG 1 5.771 -1.585 -2.708 0.00 0.00 +0.127 A ATOM 36 C LIG 1 6.659 -1.714 -1.642 0.00 0.00 +0.046 A ATOM 37 C LIG 1 6.298 -1.280 -0.362 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.044 -0.696 -0.111 0.00 0.00 +0.005 A ATOM 39 C LIG 1 4.655 -0.207 1.282 0.00 0.00 +0.022 C ATOM 40 C LIG 1 5.695 0.838 1.755 0.00 0.00 +0.021 C ATOM 41 C LIG 1 4.655 -1.417 2.247 0.00 0.00 +0.021 C ATOM 42 C LIG 1 3.268 0.435 1.300 0.00 0.00 +0.005 A ATOM 43 C LIG 1 2.732 0.977 2.483 0.00 0.00 +0.012 A ATOM 44 C LIG 1 1.475 1.575 2.494 0.00 0.00 +0.046 A ATOM 45 C LIG 1 0.730 1.649 1.321 0.00 0.00 +0.127 A BRANCH 35 46 ATOM 46 O LIG 1 6.039 -1.973 -3.993 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 7.372 -2.366 -4.295 0.00 0.00 +0.277 C ENDBRANCH 35 46 BRANCH 45 48 ATOM 48 O LIG 1 -0.510 2.223 1.400 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 -0.421 3.630 1.170 0.00 0.00 +0.277 C ENDBRANCH 45 48 BRANCH 34 50 ATOM 50 C LIG 1 3.504 -0.879 -3.611 0.00 0.00 +0.163 C BRANCH 50 51 ATOM 51 C LIG 1 3.436 0.526 -4.152 0.00 0.00 +0.309 C ATOM 52 O LIG 1 4.245 1.429 -4.024 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O LIG 1 2.315 0.730 -4.880 0.00 0.00 -0.480 OA ATOM 54 H LIG 1 2.407 1.658 -5.185 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 15