REMARK Name = BDB053308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.565 -0.092 -1.422 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.074 -0.674 -2.501 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.415 -0.043 -3.218 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.666 -0.655 -0.330 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.271 1.356 -0.531 0.00 0.00 +0.239 C ATOM 6 N LIG 1 -1.962 1.778 -0.599 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -1.103 1.332 -1.696 0.00 0.00 +0.162 C ATOM 8 C LIG 1 0.029 2.361 -1.726 0.00 0.00 +0.033 C ATOM 9 C LIG 1 0.122 2.819 -0.274 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -1.331 2.833 0.176 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -3.744 0.623 -1.407 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -4.119 1.787 0.682 0.00 0.00 +0.185 C BRANCH 12 15 ATOM 13 C LIG 1 -7.921 1.762 0.557 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -6.545 2.187 0.991 0.00 0.00 +0.211 C ATOM 15 N LIG 1 -5.522 1.567 0.328 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -5.702 0.792 -0.304 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -6.363 3.022 1.873 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 -3.731 0.996 1.938 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 -3.756 -0.401 1.672 0.00 0.00 -0.284 OA BRANCH 19 20 ATOM 20 P LIG 1 -2.679 -1.340 2.386 0.00 0.00 +0.472 P ATOM 21 O LIG 1 -2.734 -2.794 2.070 0.00 0.00 -0.228 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.890 -1.050 3.944 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 -2.552 -1.802 4.464 0.00 0.00 +0.222 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 -1.264 -0.657 2.121 0.00 0.00 -0.303 OA ATOM 25 H LIG 1 -0.978 -0.801 1.184 0.00 0.00 +0.222 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 0.891 -1.866 -2.297 0.00 0.00 +0.156 C ATOM 27 C LIG 1 0.930 -2.722 -3.554 0.00 0.00 +0.038 C BRANCH 26 28 ATOM 28 C LIG 1 2.314 -1.393 -1.944 0.00 0.00 +0.234 C ATOM 29 N LIG 1 3.048 -2.294 -1.211 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.723 -3.253 -1.136 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.755 -0.308 -2.322 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 4.442 -2.053 -0.851 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 C LIG 1 5.267 -3.196 -1.459 0.00 0.00 +0.231 C ATOM 34 O LIG 1 4.784 -4.281 -1.778 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.609 -2.971 -1.581 0.00 0.00 -0.328 N ATOM 36 H LIG 1 7.136 -3.691 -2.059 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 6.981 -2.031 -1.615 0.00 0.00 +0.145 HD ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 4.644 -2.034 0.671 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.033 -0.822 1.335 0.00 0.00 -0.045 A ATOM 40 C LIG 1 2.744 -0.884 1.881 0.00 0.00 +0.004 A ATOM 41 C LIG 1 2.182 0.236 2.495 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.898 1.429 2.564 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.176 1.505 2.014 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.741 0.386 1.400 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 29 32 ENDBRANCH 26 28 ENDBRANCH 2 26 TORSDOF 14