REMARK Name = BDB058705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.459 -0.733 0.837 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.426 -0.220 -0.153 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.977 1.155 -0.170 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.037 1.287 -1.187 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.636 2.485 -1.459 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.334 3.587 -0.656 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.608 3.501 0.363 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.155 5.076 -0.930 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.070 0.064 -1.789 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.699 -0.150 -2.553 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.271 2.293 0.615 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.721 -0.879 -1.166 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -0.659 -2.242 -1.621 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.176 -2.632 -2.671 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.165 -3.102 -0.728 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.073 -3.984 -1.144 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.003 -1.595 -0.891 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.685 -0.778 -1.400 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.400 -1.860 0.333 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.662 -2.857 1.004 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.229 -2.671 -0.712 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -4.968 -2.475 -1.568 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -5.381 -1.800 -2.889 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -4.336 -3.836 -1.899 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.887 -0.972 2.173 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -2.588 -0.561 3.290 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.264 -0.744 4.457 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.740 -1.861 2.360 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.589 -1.181 2.111 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.547 -1.776 1.280 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.735 -1.105 0.978 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.989 0.161 1.508 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.079 0.724 2.400 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.890 0.053 2.704 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.156 0.738 1.090 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.267 2.149 1.285 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.458 2.655 0.506 0.00 0.00 -0.009 A ATOM 38 C LIG 1 6.717 2.051 0.657 0.00 0.00 +0.027 A ATOM 39 C LIG 1 7.817 2.531 -0.054 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 9.351 1.775 0.132 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 7.682 3.618 -0.914 0.00 0.00 +0.020 A ATOM 42 C LIG 1 6.438 4.231 -1.064 0.00 0.00 +0.002 A ATOM 43 C LIG 1 5.332 3.754 -0.356 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11