REMARK Name = BDB038669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.195 -1.251 -0.025 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.880 -1.058 -0.462 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.844 -0.959 0.457 0.00 0.00 +0.129 A ATOM 4 N LIG 1 1.082 -1.101 1.774 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 2.332 -1.334 2.238 0.00 0.00 +0.047 A ATOM 6 C LIG 1 3.404 -1.402 1.350 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.468 -0.676 0.026 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.578 -0.579 0.865 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.710 -0.732 2.065 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.717 -0.218 0.010 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.265 -0.094 -1.299 0.00 0.00 -0.017 A ATOM 12 C LIG 1 -3.142 0.251 -2.308 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -4.483 0.464 -1.964 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -4.935 0.333 -0.635 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -4.038 -0.014 0.374 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -0.803 -0.379 -1.357 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 O LIG 1 -6.271 0.577 -0.467 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.805 0.404 0.850 0.00 0.00 +0.262 C BRANCH 18 19 ATOM 19 C LIG 1 -8.309 0.702 0.849 0.00 0.00 +0.177 C BRANCH 19 20 ATOM 20 O LIG 1 -9.024 -0.357 0.194 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 -9.865 0.036 -0.112 0.00 0.00 +0.210 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 -8.653 2.029 0.165 0.00 0.00 +0.190 C BRANCH 22 23 ATOM 23 O LIG 1 -10.066 2.246 0.257 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -10.268 2.458 1.185 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 26 ATOM 25 C LIG 1 4.555 -0.236 -1.921 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.326 -1.271 -0.978 0.00 0.00 -0.007 A ATOM 27 C LIG 1 5.213 -2.366 -0.971 0.00 0.00 +0.010 A ATOM 28 C LIG 1 6.282 -2.445 -1.869 0.00 0.00 +0.019 A ATOM 29 C LIG 1 6.487 -1.430 -2.804 0.00 0.00 +0.052 A ATOM 30 C LIG 1 5.623 -0.333 -2.831 0.00 0.00 +0.031 A BRANCH 25 33 ATOM 31 C LIG 1 4.356 2.154 0.098 0.00 0.00 +0.152 C ATOM 32 N LIG 1 3.596 1.962 -1.107 0.00 0.00 -0.317 N ATOM 33 C LIG 1 3.690 0.938 -2.018 0.00 0.00 +0.164 A ATOM 34 N LIG 1 2.829 1.174 -2.991 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 2.147 2.331 -2.699 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 2.622 2.794 -1.567 0.00 0.00 +0.225 A ENDBRANCH 25 33 BRANCH 29 37 ATOM 37 C LIG 1 7.578 -1.513 -3.731 0.00 0.00 +0.099 C ATOM 38 N LIG 1 8.469 -1.579 -4.471 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 1 26 BRANCH 5 39 ATOM 39 C LIG 1 2.476 -1.489 3.739 0.00 0.00 +0.038 C ATOM 40 C LIG 1 3.482 -2.433 4.354 0.00 0.00 +0.010 C ATOM 41 C LIG 1 3.671 -0.948 4.488 0.00 0.00 +0.010 C ENDBRANCH 5 39 TORSDOF 11