REMARK Name = BDB004229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.833 -0.046 0.848 0.00 0.00 -0.330 N ATOM 2 C LIG 1 2.437 -1.462 0.818 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.947 -1.643 1.095 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.552 -0.975 2.413 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.052 0.481 2.471 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.808 0.933 1.220 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.271 1.052 -1.431 0.00 0.00 -0.039 A ATOM 8 C LIG 1 6.123 -0.234 -0.905 0.00 0.00 +0.006 A ATOM 9 C LIG 1 4.997 -0.576 -0.147 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.948 0.326 0.093 0.00 0.00 +0.030 A ATOM 11 C LIG 1 4.108 1.609 -0.452 0.00 0.00 +0.023 A ATOM 12 C LIG 1 5.245 1.972 -1.192 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 8.738 1.800 -1.328 0.00 0.00 +0.068 C ATOM 14 C LIG 1 7.508 1.466 -2.221 0.00 0.00 +0.063 C ATOM 15 C LIG 1 7.880 0.582 -3.400 0.00 0.00 +0.003 A ATOM 16 C LIG 1 9.215 0.479 -3.807 0.00 0.00 +0.128 A ATOM 17 C LIG 1 9.567 -0.319 -4.897 0.00 0.00 +0.091 A ATOM 18 C LIG 1 8.584 -0.983 -5.618 0.00 0.00 +0.120 A ATOM 19 C LIG 1 7.247 -0.864 -5.263 0.00 0.00 +0.046 A ATOM 20 O LIG 1 10.260 1.101 -3.180 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 6.897 -0.076 -4.164 0.00 0.00 +0.011 A ATOM 22 C LIG 1 9.915 2.133 -2.255 0.00 0.00 +0.238 C BRANCH 13 25 ATOM 23 C LIG 1 8.741 0.078 2.095 0.00 0.00 +0.120 A ATOM 24 C LIG 1 8.519 0.989 1.060 0.00 0.00 +0.049 A ATOM 25 C LIG 1 9.080 0.797 -0.222 0.00 0.00 -0.037 A ATOM 26 C LIG 1 9.887 -0.330 -0.426 0.00 0.00 +0.004 A ATOM 27 C LIG 1 10.132 -1.229 0.613 0.00 0.00 +0.004 A ATOM 28 C LIG 1 9.563 -1.024 1.868 0.00 0.00 +0.045 A BRANCH 23 30 ATOM 29 C LIG 1 7.275 1.188 3.602 0.00 0.00 +0.277 C ATOM 30 O LIG 1 8.215 0.147 3.357 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 25 BRANCH 18 31 ATOM 31 O LIG 1 8.972 -1.743 -6.681 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 8.176 -2.075 -7.129 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 -0.949 -1.095 2.761 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -1.841 -0.454 1.784 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -2.973 0.230 2.453 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -4.188 0.475 1.523 0.00 0.00 +0.125 C ATOM 37 N LIG 1 -4.730 -0.824 1.084 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -6.067 -0.853 0.715 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.874 0.304 0.869 0.00 0.00 +0.147 A ATOM 40 O LIG 1 -6.419 1.479 1.421 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 -8.188 0.295 0.441 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -9.215 1.370 0.494 0.00 0.00 +0.148 C ATOM 43 N LIG 1 -10.366 0.747 -0.152 0.00 0.00 -0.281 N ATOM 44 C LIG 1 -10.140 -0.592 -0.418 0.00 0.00 +0.248 C ATOM 45 O LIG 1 -10.931 -1.432 -0.798 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -8.736 -0.861 -0.094 0.00 0.00 +0.045 A ATOM 47 C LIG 1 -8.018 -2.030 -0.222 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -6.678 -2.014 0.188 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -3.774 -1.913 0.872 0.00 0.00 +0.121 C ATOM 50 C LIG 1 -5.277 1.258 2.260 0.00 0.00 +0.252 C ATOM 51 C LIG 1 -2.323 -1.385 0.736 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 -11.671 1.398 -0.141 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -12.506 0.883 1.032 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.167 1.057 2.204 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.636 0.168 0.733 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -14.177 -0.149 1.525 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.142 -0.159 -0.498 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.226 -0.735 -0.591 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.319 0.207 -1.706 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.424 1.409 -1.470 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8