REMARK Name = BDB046314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.906 0.862 0.889 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.177 1.460 0.432 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.085 2.477 0.492 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.905 1.237 1.117 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.140 0.925 -0.260 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.143 2.260 -0.782 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.773 2.397 -1.094 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.563 0.584 0.204 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.528 0.226 -0.953 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.786 -0.441 -0.390 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.465 0.271 0.572 0.00 0.00 -0.315 N ATOM 12 H LIG 1 4.178 1.218 0.780 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.159 -1.541 -0.791 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.733 -0.185 1.101 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 6.892 0.221 0.196 0.00 0.00 +0.023 C BRANCH 15 16 ATOM 16 C LIG 1 8.226 -0.268 0.758 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 9.385 0.150 -0.112 0.00 0.00 -0.047 A ATOM 18 C LIG 1 9.737 -0.611 -1.235 0.00 0.00 +0.003 A ATOM 19 C LIG 1 10.798 -0.217 -2.052 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.513 0.942 -1.757 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.167 1.709 -0.646 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.106 1.317 0.172 0.00 0.00 +0.003 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 2.840 1.355 -1.970 0.00 0.00 -0.005 C ATOM 24 C LIG 1 3.439 2.631 -1.376 0.00 0.00 +0.008 C ATOM 25 C LIG 1 3.738 0.851 -3.109 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -1.111 -0.541 1.515 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -1.283 -1.760 0.562 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -1.009 -3.114 1.307 0.00 0.00 -0.014 C ATOM 29 C LIG 1 0.446 -3.216 1.802 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -1.278 -4.344 0.428 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -2.613 -1.711 -0.247 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 -6.016 -0.319 0.811 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -6.412 -1.226 1.809 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -5.580 -2.304 2.119 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -4.356 -2.472 1.462 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -3.926 -1.561 0.495 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -4.788 -0.501 0.160 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 -7.624 -0.981 2.404 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -8.044 -1.866 3.431 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 -6.883 0.714 0.555 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.617 1.541 -0.573 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 -7.761 2.535 -0.742 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 -9.101 1.839 -0.966 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 -10.249 3.211 -2.534 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -10.140 2.798 -1.179 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 22