REMARK Name = BDB043597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 2.551 -0.620 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.653 2.224 0.199 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.259 1.751 1.003 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.188 2.977 -0.597 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.245 3.826 -1.379 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.119 2.410 0.243 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.721 2.247 -1.189 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.007 3.512 -1.786 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.131 3.949 -1.879 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.960 1.351 -1.256 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 2.671 -0.722 -1.361 0.00 0.00 -0.315 N ATOM 12 H LIG 1 2.193 -0.266 -2.129 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.667 -0.027 -0.703 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.244 -0.463 0.289 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 1.964 -1.777 -0.661 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 1.001 -2.545 -1.574 0.00 0.00 +0.003 C ATOM 17 C LIG 1 1.785 -3.486 -2.493 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 -1.085 -2.462 -0.108 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.031 -3.347 -0.760 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.461 3.727 0.974 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.957 3.981 1.244 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.555 2.968 2.220 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.147 5.396 1.801 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.826 1.545 -1.680 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.000 1.327 -2.227 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.059 1.240 -2.213 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -4.099 1.731 -1.783 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.033 0.226 -3.359 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -2.410 0.870 -4.619 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -0.938 0.536 -4.810 0.00 0.00 -0.039 A ATOM 31 C LIG 1 0.099 1.512 -4.824 0.00 0.00 -0.015 A ATOM 32 C LIG 1 1.434 1.081 -5.052 0.00 0.00 -0.018 A ATOM 33 C LIG 1 2.484 2.012 -5.089 0.00 0.00 +0.008 A ATOM 34 C LIG 1 2.243 3.371 -4.912 0.00 0.00 +0.001 A ATOM 35 C LIG 1 0.949 3.814 -4.680 0.00 0.00 +0.001 A ATOM 36 C LIG 1 1.713 -0.278 -5.253 0.00 0.00 +0.008 A ATOM 37 C LIG 1 0.693 -1.221 -5.253 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -0.106 2.899 -4.634 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -0.618 -0.818 -5.040 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.476 -0.270 -3.621 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -4.559 -1.473 -4.549 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -4.218 -2.793 -4.137 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.271 -3.841 -5.091 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -3.925 -5.151 -4.720 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -3.533 -5.450 -3.418 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.496 -4.442 -2.465 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.677 -3.574 -6.405 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -5.037 -2.287 -6.792 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.835 -3.134 -2.819 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -4.980 -1.247 -5.872 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -2.224 2.034 0.721 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -2.173 3.098 1.821 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -2.517 2.553 3.213 0.00 0.00 +0.016 C BRANCH 53 54 ATOM 54 C LIG 1 -1.643 1.389 3.697 0.00 0.00 +0.094 C BRANCH 54 55 ATOM 55 N LIG 1 -0.227 1.679 3.531 0.00 0.00 -0.201 NA ATOM 56 H LIG 1 -0.001 2.542 4.020 0.00 0.00 +0.136 HD BRANCH 55 57 ATOM 57 P LIG 1 0.882 0.524 3.928 0.00 0.00 +0.516 P ATOM 58 O LIG 1 2.284 0.927 3.581 0.00 0.00 -0.216 OA BRANCH 57 59 ATOM 59 O LIG 1 0.381 -0.815 3.171 0.00 0.00 -0.404 OA BRANCH 59 60 ATOM 60 C LIG 1 1.025 -2.013 3.283 0.00 0.00 +0.132 A ATOM 61 C LIG 1 0.240 -3.131 3.561 0.00 0.00 +0.046 A ATOM 62 C LIG 1 0.831 -4.391 3.652 0.00 0.00 +0.004 A ATOM 63 C LIG 1 2.203 -4.532 3.448 0.00 0.00 +0.000 A ATOM 64 C LIG 1 2.981 -3.412 3.152 0.00 0.00 +0.004 A ATOM 65 C LIG 1 2.392 -2.149 3.065 0.00 0.00 +0.046 A ENDBRANCH 59 60 ENDBRANCH 57 59 BRANCH 57 66 ATOM 66 O LIG 1 0.647 0.163 5.488 0.00 0.00 -0.404 OA BRANCH 66 67 ATOM 67 C LIG 1 0.905 1.062 6.484 0.00 0.00 +0.132 A ATOM 68 C LIG 1 -0.101 1.280 7.427 0.00 0.00 +0.046 A ATOM 69 C LIG 1 0.105 2.185 8.468 0.00 0.00 +0.004 A ATOM 70 C LIG 1 1.319 2.864 8.567 0.00 0.00 +0.000 A ATOM 71 C LIG 1 2.327 2.636 7.630 0.00 0.00 +0.004 A ATOM 72 C LIG 1 2.123 1.728 6.589 0.00 0.00 +0.046 A ENDBRANCH 66 67 ENDBRANCH 57 66 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 27