REMARK Name = BDB044631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 0.231 -1.143 0.00 0.00 +0.110 C ATOM 2 C LIG 1 -0.544 0.193 -0.762 0.00 0.00 +0.104 C ATOM 3 C LIG 1 -1.169 1.565 -1.046 0.00 0.00 +0.147 C ATOM 4 C LIG 1 -2.675 1.488 -1.152 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -3.315 0.348 -1.476 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -2.552 -0.853 -1.760 0.00 0.00 +0.042 C ATOM 7 N LIG 1 -0.708 2.155 -2.297 0.00 0.00 -0.264 NA ATOM 8 C LIG 1 0.471 1.855 -2.701 0.00 0.00 +0.217 C ATOM 9 C LIG 1 -1.252 -0.955 -1.443 0.00 0.00 -0.010 C ATOM 10 N LIG 1 1.354 1.040 -2.062 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.737 -0.663 -0.451 0.00 0.00 -0.302 N ATOM 12 H LIG 1 1.264 -1.289 0.189 0.00 0.00 +0.153 HD BRANCH 11 16 ATOM 13 C LIG 1 5.926 -1.387 -0.518 0.00 0.00 +0.035 A ATOM 14 C LIG 1 5.050 -2.207 0.196 0.00 0.00 +0.025 A ATOM 15 C LIG 1 3.674 -1.945 0.203 0.00 0.00 +0.025 A ATOM 16 C LIG 1 3.130 -0.856 -0.495 0.00 0.00 +0.032 A ATOM 17 C LIG 1 4.019 -0.046 -1.205 0.00 0.00 +0.025 A ATOM 18 C LIG 1 5.399 -0.303 -1.214 0.00 0.00 +0.025 A BRANCH 13 21 ATOM 19 O LIG 1 8.220 -0.252 -2.037 0.00 0.00 -0.252 OA ATOM 20 C LIG 1 8.324 -1.113 -1.174 0.00 0.00 +0.304 C ATOM 21 N LIG 1 7.297 -1.705 -0.470 0.00 0.00 -0.269 N ATOM 22 H LIG 1 7.552 -2.530 0.049 0.00 0.00 +0.156 HD ATOM 23 N LIG 1 9.541 -1.645 -0.793 0.00 0.00 -0.295 N ATOM 24 H LIG 1 9.596 -1.966 0.160 0.00 0.00 +0.151 HD BRANCH 23 25 ATOM 25 C LIG 1 10.776 -1.119 -1.336 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 C LIG 1 11.402 -0.126 -0.388 0.00 0.00 -0.030 A ATOM 27 C LIG 1 12.427 -0.517 0.485 0.00 0.00 +0.005 A ATOM 28 C LIG 1 12.985 0.402 1.376 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.520 1.716 1.407 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.496 2.113 0.549 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.937 1.196 -0.342 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 13 21 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 5 32 ATOM 32 O LIG 1 -4.663 0.156 -1.628 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.560 1.258 -1.479 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.931 1.496 -0.015 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.658 0.306 0.630 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 N LIG 1 -7.946 -0.023 -0.003 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -9.002 0.973 0.224 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -9.557 0.982 1.651 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -10.048 -0.413 2.064 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -8.937 -1.446 1.822 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -8.413 -1.364 0.385 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -10.552 -0.449 3.510 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 O LIG 1 -9.515 -0.193 4.446 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 -9.285 0.749 4.385 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 12