REMARK Name = BDB058741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.498 -0.250 1.200 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.602 0.299 0.101 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.126 1.665 0.105 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.342 1.850 -1.028 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.298 3.059 -1.327 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.126 4.115 -0.429 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.655 3.973 0.714 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.904 5.619 -0.742 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.345 0.663 -1.709 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.153 0.490 -2.573 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.287 2.754 0.991 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.072 -0.303 -1.046 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.133 -1.625 -1.607 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.789 -1.949 -2.733 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.591 -2.535 -0.738 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.615 -3.372 -1.244 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.346 -0.905 -0.300 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.203 0.034 -0.654 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.557 -1.301 0.772 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.721 -2.366 1.367 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.582 -1.841 0.204 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.476 -1.669 -0.848 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.053 -0.876 -2.036 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.019 -3.042 -1.366 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.717 -0.621 2.392 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -2.113 -0.126 3.617 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.997 0.700 3.806 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.733 -1.698 2.335 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.631 -1.255 1.850 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.372 -2.086 1.000 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.618 -1.678 0.517 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.155 -0.442 0.883 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.445 0.372 1.764 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.198 -0.037 2.250 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.366 -0.155 0.319 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.901 1.142 0.566 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.174 1.271 -0.235 0.00 0.00 -0.009 A ATOM 38 C LIG 1 6.152 1.833 -1.520 0.00 0.00 +0.028 A ATOM 39 C LIG 1 7.326 1.931 -2.276 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 7.212 2.642 -3.847 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 8.534 1.460 -1.752 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 10.022 1.548 -2.624 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 8.560 0.887 -0.477 0.00 0.00 +0.022 A ATOM 44 C LIG 1 7.387 0.789 0.275 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11