REMARK Name = BDB029120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.953 0.468 -2.159 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.589 -0.706 -1.858 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.706 -0.409 -1.108 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.551 -1.507 -0.681 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.087 -2.755 -1.115 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.926 -2.892 -1.863 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.855 -3.924 -0.743 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.566 -1.358 -0.005 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.755 1.005 -0.944 0.00 0.00 +0.014 A ATOM 10 N LIG 1 3.148 -1.924 -2.250 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.652 1.516 -1.610 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.712 1.843 -0.240 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.158 1.480 1.034 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.126 2.245 1.703 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.627 3.405 1.108 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.158 3.785 -0.154 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 7.766 5.211 -0.917 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 6.212 3.010 -0.829 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.589 1.789 3.036 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.715 2.541 3.991 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.855 0.450 3.144 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.272 0.138 4.011 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.915 -0.157 2.335 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.599 4.139 1.733 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.765 4.940 1.203 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.752 0.584 -2.966 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.323 -0.937 -1.716 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.068 -1.597 -1.952 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.492 0.368 -2.151 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.294 1.295 -1.968 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -2.830 -1.264 0.295 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -2.820 -2.588 0.566 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.802 -3.338 0.089 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -0.757 -2.836 -0.664 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.470 -3.911 -1.221 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -0.745 -1.469 -0.947 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -1.792 -0.688 -0.446 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.161 -0.203 -1.325 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.521 0.489 -0.117 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -3.871 -0.479 0.800 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -4.792 -1.187 1.709 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -5.705 -0.192 2.459 0.00 0.00 +0.103 C ATOM 43 N LIG 1 -6.477 0.751 1.612 0.00 0.00 -0.296 NA ATOM 44 C LIG 1 -5.529 1.387 0.666 0.00 0.00 +0.107 C BRANCH 43 45 ATOM 45 C LIG 1 -7.597 0.060 0.943 0.00 0.00 +0.057 C ATOM 46 C LIG 1 -8.751 -0.160 1.967 0.00 0.00 +0.019 C ATOM 47 C LIG 1 -9.330 1.206 1.558 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -8.547 1.072 0.241 0.00 0.00 +0.019 C ENDBRANCH 43 45 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8