REMARK Name = BDB053306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.721 2.908 -0.367 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.370 2.099 -0.154 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.394 1.627 0.755 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.224 3.042 -1.484 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.288 2.219 1.546 0.00 0.00 +0.239 C ATOM 6 N LIG 1 -2.704 3.471 1.305 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -1.308 3.625 0.862 0.00 0.00 +0.162 C ATOM 8 C LIG 1 -0.530 3.647 2.180 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -1.503 4.332 3.155 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -2.840 4.422 2.404 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -3.955 2.001 2.566 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -3.210 1.127 0.459 0.00 0.00 +0.188 C BRANCH 12 15 ATOM 13 C LIG 1 -1.706 -1.791 2.389 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -1.763 -0.472 1.668 0.00 0.00 +0.211 C ATOM 15 N LIG 1 -2.991 -0.156 1.143 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -3.811 -0.633 1.527 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -0.780 0.257 1.554 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 -4.532 1.124 -0.342 0.00 0.00 +0.156 C ATOM 19 C LIG 1 -4.661 2.330 -1.266 0.00 0.00 +0.041 C BRANCH 18 20 ATOM 20 O LIG 1 -4.589 -0.039 -1.176 0.00 0.00 -0.281 OA BRANCH 20 21 ATOM 21 P LIG 1 -5.486 -1.260 -0.659 0.00 0.00 +0.473 P ATOM 22 O LIG 1 -5.229 -1.751 0.723 0.00 0.00 -0.228 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.985 -0.765 -0.911 0.00 0.00 -0.303 OA ATOM 24 H LIG 1 -7.622 -1.431 -0.595 0.00 0.00 +0.222 HD ENDBRANCH 21 23 BRANCH 21 25 ATOM 25 O LIG 1 -5.304 -2.363 -1.799 0.00 0.00 -0.303 OA ATOM 26 H LIG 1 -4.421 -2.772 -1.756 0.00 0.00 +0.222 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 0.864 1.239 -1.235 0.00 0.00 +0.187 C BRANCH 27 28 ATOM 28 C LIG 1 1.759 0.129 -0.636 0.00 0.00 +0.236 C ATOM 29 N LIG 1 2.146 -0.843 -1.541 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.678 -0.819 -2.443 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.096 0.121 0.546 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.715 -2.137 -1.137 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 C LIG 1 1.547 -3.070 -0.720 0.00 0.00 +0.231 C ATOM 34 O LIG 1 0.356 -2.777 -0.845 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 1.880 -4.319 -0.281 0.00 0.00 -0.328 N ATOM 36 H LIG 1 2.817 -4.699 -0.352 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 1.123 -4.961 -0.081 0.00 0.00 +0.145 HD ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 3.837 -2.017 -0.082 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.881 -3.118 -0.137 0.00 0.00 -0.045 A ATOM 40 C LIG 1 5.064 -3.979 0.957 0.00 0.00 +0.004 A ATOM 41 C LIG 1 6.022 -4.992 0.910 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.813 -5.153 -0.226 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.654 -4.294 -1.312 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.697 -3.275 -1.267 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 45 ATOM 45 C LIG 1 1.574 2.028 -2.361 0.00 0.00 +0.141 C ATOM 46 C LIG 1 3.043 2.341 -2.091 0.00 0.00 +0.040 C BRANCH 45 47 ATOM 47 O LIG 1 1.480 1.302 -3.595 0.00 0.00 -0.390 OA ATOM 48 H LIG 1 0.586 1.476 -3.943 0.00 0.00 +0.210 HD ENDBRANCH 45 47 ENDBRANCH 27 45 ENDBRANCH 2 27 TORSDOF 16