REMARK Name = BDB001953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.074 -1.782 -0.778 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.332 -0.845 0.122 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -0.296 -0.168 0.611 0.00 0.00 +0.224 A ATOM 4 N LIG 1 0.953 -0.440 0.251 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 1.124 -1.415 -0.633 0.00 0.00 +0.222 A ATOM 6 N LIG 1 0.141 -2.106 -1.181 0.00 0.00 -0.181 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.106 -2.505 -1.362 0.00 0.00 -0.313 N ATOM 8 H LIG 1 -1.676 -3.331 -1.764 0.00 0.00 +0.149 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.266 -2.764 -0.518 0.00 0.00 +0.109 C BRANCH 9 10 ATOM 10 C LIG 1 -4.336 -1.682 -0.700 0.00 0.00 +0.057 C BRANCH 10 12 ATOM 11 C LIG 1 -6.526 -2.871 -0.153 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -5.540 -1.924 0.186 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.661 -1.202 1.385 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -6.747 -1.408 2.232 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.721 -2.342 1.893 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.612 -3.071 0.706 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 -7.346 -4.440 -1.751 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -6.327 -3.544 -1.329 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 N LIG 1 -0.536 0.809 1.577 0.00 0.00 -0.296 N ATOM 20 C LIG 1 -1.947 0.973 1.916 0.00 0.00 +0.133 C BRANCH 19 21 ATOM 21 C LIG 1 0.279 2.037 1.631 0.00 0.00 +0.103 C ATOM 22 C LIG 1 1.783 1.816 1.812 0.00 0.00 +0.033 C BRANCH 21 23 ATOM 23 C LIG 1 -0.056 3.023 0.517 0.00 0.00 -0.027 A ATOM 24 C LIG 1 -0.769 4.198 0.814 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.095 5.113 -0.189 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.716 4.868 -1.506 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.013 3.708 -1.820 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.315 2.794 -0.817 0.00 0.00 +0.005 A ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 3 19 BRANCH 5 29 ATOM 29 N LIG 1 2.404 -1.808 -1.019 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.272 -2.256 -1.926 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 C LIG 1 3.406 -0.735 -1.057 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 3.208 0.130 -2.317 0.00 0.00 +0.231 C ATOM 33 O LIG 1 2.794 -0.318 -3.384 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 3.531 1.453 -2.201 0.00 0.00 -0.328 N ATOM 35 H LIG 1 3.487 2.012 -3.042 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 4.093 1.799 -1.433 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 4.812 -1.360 -1.086 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 5.908 -0.370 -0.817 0.00 0.00 -0.019 A ATOM 39 C LIG 1 6.188 0.282 0.427 0.00 0.00 +0.022 A ATOM 40 C LIG 1 7.268 1.130 0.210 0.00 0.00 +0.138 A ATOM 41 N LIG 1 7.857 1.952 1.097 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 7.293 1.892 2.324 0.00 0.00 +0.113 A ATOM 43 C LIG 1 6.217 1.090 2.683 0.00 0.00 +0.020 A ATOM 44 N LIG 1 7.655 0.995 -1.093 0.00 0.00 -0.346 N ATOM 45 H LIG 1 8.433 1.496 -1.498 0.00 0.00 +0.167 HD ATOM 46 C LIG 1 5.640 0.260 1.721 0.00 0.00 +0.013 A ATOM 47 C LIG 1 6.838 0.098 -1.730 0.00 0.00 +0.088 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 13