REMARK Name = BDB055257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.464 -1.348 -0.516 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.293 -2.774 -1.481 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.484 -3.345 -1.788 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.015 -1.531 -0.941 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.874 -0.669 -0.811 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.647 -3.171 -1.894 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.615 -3.252 -0.677 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.067 -4.141 0.316 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.808 -4.600 0.750 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.066 -3.669 -1.000 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 -4.801 -2.803 -2.047 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 -5.196 -0.913 -0.525 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -5.354 -1.631 0.174 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -4.665 -1.312 -1.728 0.00 0.00 +0.217 C ATOM 15 O LIG 1 -4.135 -0.543 -2.524 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.911 0.417 0.025 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -3.902 0.219 1.180 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -3.341 1.372 1.681 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -3.872 2.242 1.628 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -3.613 -0.895 1.631 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.438 1.297 2.803 0.00 0.00 +0.161 C BRANCH 21 22 ATOM 22 C LIG 1 -1.887 2.623 3.237 0.00 0.00 +0.079 A ATOM 23 N LIG 1 -2.721 3.741 3.214 0.00 0.00 -0.142 N ATOM 24 O LIG 1 -3.911 3.688 2.755 0.00 0.00 -0.164 OA ATOM 25 C LIG 1 -2.232 4.947 3.700 0.00 0.00 +0.133 A ATOM 26 C LIG 1 -0.943 5.066 4.213 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -0.115 3.951 4.234 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -0.583 2.732 3.754 0.00 0.00 +0.026 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 29 ATOM 29 C LIG 1 -6.205 1.149 0.456 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -7.120 1.347 -0.763 0.00 0.00 +0.010 C BRANCH 29 32 ATOM 31 C LIG 1 -8.152 1.182 2.135 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -6.941 0.425 1.605 0.00 0.00 +0.002 C ENDBRANCH 29 32 ENDBRANCH 16 29 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 33 ATOM 33 C LIG 1 -6.299 -3.185 -2.218 0.00 0.00 -0.005 C ATOM 34 C LIG 1 -6.927 -2.432 -3.400 0.00 0.00 +0.008 C ATOM 35 C LIG 1 -6.511 -4.687 -2.437 0.00 0.00 +0.008 C ENDBRANCH 11 33 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 36 ATOM 36 C LIG 1 -1.594 -4.435 -2.790 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -1.349 -5.818 -2.145 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -1.500 -6.909 -3.215 0.00 0.00 +0.007 C ATOM 39 C LIG 1 0.023 -5.955 -1.485 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 40 ATOM 40 N LIG 1 1.822 0.030 -0.102 0.00 0.00 -0.291 N ATOM 41 C LIG 1 2.979 0.584 -0.638 0.00 0.00 +0.237 C ATOM 42 O LIG 1 3.619 -0.002 -1.523 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 1.167 0.585 1.075 0.00 0.00 +0.133 C BRANCH 41 44 ATOM 44 C LIG 1 3.481 1.956 -0.118 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 N LIG 1 4.944 1.826 -0.053 0.00 0.00 -0.302 N ATOM 46 H LIG 1 5.429 1.728 -0.950 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 5.522 1.138 0.999 0.00 0.00 +0.234 C ATOM 48 O LIG 1 4.900 0.862 2.022 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 6.967 0.648 0.722 0.00 0.00 +0.162 C ATOM 50 N LIG 1 7.892 1.750 0.420 0.00 0.00 -0.288 N ATOM 51 C LIG 1 7.952 2.325 -0.833 0.00 0.00 +0.243 C ATOM 52 O LIG 1 7.169 1.998 -1.727 0.00 0.00 -0.273 OA ATOM 53 C LIG 1 8.851 1.938 1.502 0.00 0.00 +0.109 C ATOM 54 C LIG 1 8.288 1.132 2.659 0.00 0.00 +0.021 C ATOM 55 C LIG 1 7.589 -0.027 1.950 0.00 0.00 +0.033 C BRANCH 51 56 ATOM 56 C LIG 1 9.030 3.393 -1.035 0.00 0.00 +0.267 C BRANCH 56 57 ATOM 57 O LIG 1 8.959 4.006 -2.302 0.00 0.00 -0.287 OA BRANCH 57 58 ATOM 58 P LIG 1 10.118 5.048 -2.635 0.00 0.00 +0.407 P ATOM 59 O LIG 1 10.515 5.978 -1.537 0.00 0.00 -0.129 OA BRANCH 58 60 ATOM 60 O LIG 1 9.620 5.725 -3.986 0.00 0.00 -0.312 OA ATOM 61 H LIG 1 9.290 5.055 -4.610 0.00 0.00 +0.221 HD ENDBRANCH 58 60 BRANCH 58 62 ATOM 62 O LIG 1 11.330 4.154 -3.167 0.00 0.00 -0.312 OA ATOM 63 H LIG 1 12.139 4.694 -3.236 0.00 0.00 +0.221 HD ENDBRANCH 58 62 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 51 56 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 64 ATOM 64 C LIG 1 3.071 3.083 -1.083 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 1.677 3.603 -0.824 0.00 0.00 -0.045 A ATOM 66 C LIG 1 1.471 4.611 0.130 0.00 0.00 +0.004 A ATOM 67 C LIG 1 0.180 5.051 0.431 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -0.917 4.481 -0.209 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -0.724 3.479 -1.160 0.00 0.00 +0.000 A ATOM 70 C LIG 1 0.568 3.048 -1.475 0.00 0.00 +0.004 A ENDBRANCH 64 65 ENDBRANCH 44 64 ENDBRANCH 41 44 ENDBRANCH 1 40 BRANCH 1 71 ATOM 71 C LIG 1 1.948 -2.432 0.478 0.00 0.00 +0.086 C BRANCH 71 72 ATOM 72 C LIG 1 1.244 -2.459 1.797 0.00 0.00 +0.038 A ATOM 73 N LIG 1 -0.065 -2.847 1.964 0.00 0.00 -0.348 N ATOM 74 H LIG 1 -0.705 -3.183 1.245 0.00 0.00 +0.166 HD ATOM 75 C LIG 1 -0.358 -2.737 3.297 0.00 0.00 +0.196 A ATOM 76 N LIG 1 0.677 -2.315 3.991 0.00 0.00 -0.244 NA ATOM 77 C LIG 1 1.682 -2.155 3.071 0.00 0.00 +0.133 A ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 29