REMARK Name = BDB046318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 -1.503 -1.388 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.404 -0.306 -1.110 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.129 0.545 -1.282 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.199 -0.235 -1.756 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.411 -2.774 -0.992 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.278 -2.467 0.108 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.280 -1.482 0.144 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.241 -3.436 -2.108 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.169 -2.538 -2.948 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.130 -1.679 -2.128 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.927 -2.332 -1.220 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -3.519 -3.171 -0.825 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.175 -0.464 -2.317 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.774 -1.577 -0.310 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -5.955 -0.893 -1.008 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 -6.886 -0.218 -0.030 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -6.460 0.896 0.704 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -7.325 1.525 1.603 0.00 0.00 +0.162 A ATOM 19 C LIG 1 -8.624 1.038 1.817 0.00 0.00 +0.161 A ATOM 20 C LIG 1 -9.051 -0.067 1.075 0.00 0.00 +0.049 A ATOM 21 C LIG 1 -8.190 -0.688 0.159 0.00 0.00 +0.007 A BRANCH 19 22 ATOM 22 O LIG 1 -9.379 1.690 2.755 0.00 0.00 -0.491 OA ATOM 23 C LIG 1 -10.655 1.144 3.061 0.00 0.00 +0.277 C ENDBRANCH 19 22 BRANCH 18 24 ATOM 24 O LIG 1 -6.809 2.582 2.312 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 -7.354 3.815 1.844 0.00 0.00 +0.277 C ENDBRANCH 18 24 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 26 ATOM 26 C LIG 1 -2.890 -3.322 -4.083 0.00 0.00 -0.005 C ATOM 27 C LIG 1 -3.780 -4.479 -3.621 0.00 0.00 +0.008 C ATOM 28 C LIG 1 -3.696 -2.383 -4.991 0.00 0.00 +0.008 C ENDBRANCH 9 26 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 1.720 -1.425 -0.552 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 2.936 -0.770 -1.271 0.00 0.00 -0.003 C BRANCH 30 31 ATOM 31 C LIG 1 2.743 0.717 -1.688 0.00 0.00 -0.014 C ATOM 32 C LIG 1 3.906 1.240 -2.541 0.00 0.00 +0.007 C ATOM 33 C LIG 1 2.462 1.694 -0.544 0.00 0.00 +0.007 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 4.273 -1.107 -0.548 0.00 0.00 +0.039 C BRANCH 34 39 ATOM 35 C LIG 1 5.678 1.047 2.266 0.00 0.00 +0.162 A ATOM 36 C LIG 1 5.009 0.558 3.396 0.00 0.00 +0.162 A ATOM 37 C LIG 1 4.125 -0.510 3.232 0.00 0.00 +0.049 A ATOM 38 C LIG 1 3.893 -1.054 1.961 0.00 0.00 +0.007 A ATOM 39 C LIG 1 4.524 -0.532 0.824 0.00 0.00 -0.043 A ATOM 40 C LIG 1 5.435 0.518 0.996 0.00 0.00 +0.053 A BRANCH 36 41 ATOM 41 O LIG 1 5.289 1.173 4.588 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 4.497 0.806 5.709 0.00 0.00 +0.277 C ENDBRANCH 36 41 BRANCH 35 43 ATOM 43 O LIG 1 6.527 2.124 2.342 0.00 0.00 -0.488 OA BRANCH 43 44 ATOM 44 C LIG 1 7.827 1.706 2.781 0.00 0.00 +0.231 C BRANCH 44 45 ATOM 45 C LIG 1 8.760 2.914 2.749 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 8.964 3.456 1.339 0.00 0.00 +0.163 C BRANCH 46 48 ATOM 47 C LIG 1 9.828 2.920 -0.786 0.00 0.00 +0.193 C ATOM 48 O LIG 1 9.634 2.473 0.549 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 23