REMARK Name = BDB028976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.845 1.525 1.633 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.829 0.555 0.667 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.133 0.246 0.350 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.371 -0.778 -0.646 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.188 -1.300 -1.187 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.935 -0.877 -0.763 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.310 -2.322 -2.202 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.492 -1.156 -0.970 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.978 1.064 1.146 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.700 0.023 0.144 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.147 1.846 1.933 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.424 1.160 1.193 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.150 1.424 0.024 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.553 1.521 0.045 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.225 1.343 1.262 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.494 1.080 2.430 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.314 0.863 3.936 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.104 0.992 2.402 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.225 1.820 -1.255 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.586 2.104 -2.263 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.586 1.778 -1.296 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -10.053 2.032 -2.154 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.128 1.628 -0.451 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.597 1.429 1.332 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.847 1.275 2.264 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.657 2.142 2.206 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 1.159 0.622 3.077 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.218 -0.215 3.648 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.047 1.244 3.266 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.667 0.976 4.302 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.471 -0.388 0.390 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.914 0.793 -0.086 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.498 1.931 0.519 0.00 0.00 +0.134 A ATOM 34 C LIG 1 2.606 1.973 1.577 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 2.325 3.483 2.361 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.086 0.760 2.024 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.562 -0.425 1.450 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 6.139 -1.113 -1.221 0.00 0.00 +0.138 C ATOM 39 O LIG 1 6.716 -2.139 -0.376 0.00 0.00 -0.373 OA ATOM 40 C LIG 1 6.025 -2.208 0.880 0.00 0.00 +0.179 C ATOM 41 C LIG 1 4.541 -2.557 0.681 0.00 0.00 +0.134 C ATOM 42 N LIG 1 3.884 -1.582 -0.216 0.00 0.00 -0.310 N ATOM 43 C LIG 1 4.640 -1.416 -1.483 0.00 0.00 +0.138 C BRANCH 38 45 ATOM 44 C LIG 1 7.011 -2.314 -3.323 0.00 0.00 +0.010 C ATOM 45 C LIG 1 7.001 -1.021 -2.502 0.00 0.00 +0.013 C ATOM 46 C LIG 1 6.595 0.162 -3.382 0.00 0.00 +0.010 C ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8