REMARK Name = BDB003302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.726 -1.446 0.891 0.00 0.00 -0.286 OA ATOM 2 C LIG 1 -1.577 -1.319 0.464 0.00 0.00 +0.200 C ATOM 3 C LIG 1 -0.842 -0.034 0.586 0.00 0.00 +0.056 A ATOM 4 C LIG 1 0.505 0.022 0.199 0.00 0.00 +0.056 A ATOM 5 C LIG 1 1.230 1.243 0.253 0.00 0.00 +0.039 A ATOM 6 C LIG 1 0.546 2.391 0.669 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -0.788 2.333 1.076 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.188 -1.233 -0.212 0.00 0.00 +0.200 C ATOM 9 O LIG 1 2.413 -1.291 -0.165 0.00 0.00 -0.286 OA ATOM 10 C LIG 1 0.382 -2.411 -0.608 0.00 0.00 +0.078 A ATOM 11 C LIG 1 0.937 -3.490 -1.319 0.00 0.00 +0.129 A ATOM 12 C LIG 1 0.171 -4.617 -1.623 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -1.159 -4.677 -1.220 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -1.719 -3.607 -0.529 0.00 0.00 +0.129 A ATOM 15 C LIG 1 -1.499 1.130 1.047 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -0.959 -2.464 -0.230 0.00 0.00 +0.078 A ENDROOT BRANCH 11 17 ATOM 17 O LIG 1 2.230 -3.447 -1.758 0.00 0.00 -0.506 OA ATOM 18 H LIG 1 2.488 -4.302 -2.137 0.00 0.00 +0.292 HD ENDBRANCH 11 17 BRANCH 15 19 ATOM 19 N LIG 1 -2.847 1.127 1.471 0.00 0.00 -0.342 N ATOM 20 H LIG 1 -3.186 0.159 1.507 0.00 0.00 +0.146 HD BRANCH 19 21 ATOM 21 C LIG 1 -3.740 1.966 0.653 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -5.176 1.395 0.664 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 N LIG 1 -5.259 0.122 -0.072 0.00 0.00 -0.312 NA ATOM 24 H LIG 1 -4.556 -0.531 0.286 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C LIG 1 -6.588 -0.476 0.058 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 -6.678 -1.808 -0.696 0.00 0.00 +0.171 C BRANCH 26 27 ATOM 27 O LIG 1 -7.994 -2.344 -0.598 0.00 0.00 -0.394 OA ATOM 28 H LIG 1 -8.582 -1.752 -1.098 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 15 19 BRANCH 14 29 ATOM 29 O LIG 1 -3.034 -3.751 -0.175 0.00 0.00 -0.506 OA ATOM 30 H LIG 1 -3.291 -2.971 0.364 0.00 0.00 +0.292 HD ENDBRANCH 14 29 BRANCH 5 31 ATOM 31 N LIG 1 2.549 1.329 -0.242 0.00 0.00 -0.342 N ATOM 32 H LIG 1 2.952 0.379 -0.275 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 3.473 2.273 0.393 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.910 2.029 -0.120 0.00 0.00 +0.099 C BRANCH 34 35 ATOM 35 N LIG 1 5.861 2.991 0.458 0.00 0.00 -0.312 NA ATOM 36 H LIG 1 5.560 3.934 0.205 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 7.222 2.799 -0.060 0.00 0.00 +0.108 C BRANCH 37 38 ATOM 38 C LIG 1 7.931 1.548 0.470 0.00 0.00 +0.171 C BRANCH 38 39 ATOM 39 O LIG 1 9.271 1.520 -0.016 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 9.689 0.728 0.364 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 16