REMARK Name = BDB011854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.287 -0.325 0.639 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.569 -1.124 -0.457 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.216 -1.099 -1.844 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.232 -2.431 0.120 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -2.209 -3.440 0.272 0.00 0.00 +0.217 C ATOM 6 O LIG 1 -2.397 -4.051 1.328 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -2.996 -3.845 -0.945 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.158 -2.421 1.103 0.00 0.00 +0.058 A ATOM 9 C LIG 1 0.410 -1.282 1.755 0.00 0.00 +0.058 A ATOM 10 C LIG 1 1.501 -1.558 2.626 0.00 0.00 +0.025 A ATOM 11 C LIG 1 2.031 -2.834 2.843 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.489 -3.914 2.189 0.00 0.00 +0.002 A ATOM 13 N LIG 1 -0.015 0.123 1.657 0.00 0.00 -0.262 N ATOM 14 C LIG 1 0.417 -3.704 1.331 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -1.237 0.621 1.194 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -1.492 1.835 1.206 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 -4.702 -0.021 0.070 0.00 0.00 +0.230 C ATOM 18 N LIG 1 -3.426 0.472 0.192 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -3.317 1.486 0.129 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -4.964 -1.211 0.215 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -5.763 1.072 -0.208 0.00 0.00 +0.137 C ATOM 22 C LIG 1 -7.017 0.447 -0.817 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 -5.929 3.350 -1.077 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -5.161 2.113 -1.079 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -5.100 1.751 -2.031 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 13 26 ATOM 26 C LIG 1 0.952 1.187 2.030 0.00 0.00 +0.171 C BRANCH 26 27 ATOM 27 C LIG 1 2.070 1.267 1.027 0.00 0.00 +0.089 A ATOM 28 C LIG 1 2.022 1.779 -0.296 0.00 0.00 +0.025 A ATOM 29 C LIG 1 3.296 1.552 -0.820 0.00 0.00 +0.075 A ATOM 30 C LIG 1 3.578 1.788 -2.178 0.00 0.00 +0.028 A ATOM 31 C LIG 1 2.578 2.356 -2.973 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.327 2.656 -2.445 0.00 0.00 +0.001 A ATOM 33 N LIG 1 4.045 1.040 0.233 0.00 0.00 -0.231 N ATOM 34 C LIG 1 1.032 2.364 -1.111 0.00 0.00 +0.012 A ATOM 35 N LIG 1 3.282 0.786 1.327 0.00 0.00 -0.169 NA BRANCH 33 36 ATOM 36 C LIG 1 5.427 0.705 0.278 0.00 0.00 +0.083 A ATOM 37 C LIG 1 6.433 1.503 -0.290 0.00 0.00 +0.077 A ATOM 38 C LIG 1 7.768 1.063 -0.230 0.00 0.00 +0.021 A ATOM 39 C LIG 1 8.102 -0.131 0.410 0.00 0.00 +0.001 A ATOM 40 C LIG 1 7.110 -0.892 1.019 0.00 0.00 +0.002 A ATOM 41 C LIG 1 5.781 -0.473 0.965 0.00 0.00 +0.029 A BRANCH 37 42 ATOM 42 C LIG 1 6.208 2.820 -0.816 0.00 0.00 +0.101 C ATOM 43 N LIG 1 6.069 3.889 -1.245 0.00 0.00 -0.191 NA ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 26 27 ENDBRANCH 13 26 TORSDOF 7