REMARK Name = BDB022467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.469 0.002 -0.528 0.00 0.00 +0.125 A ATOM 2 N LIG 1 1.671 0.706 0.605 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.577 1.214 1.228 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.738 1.056 0.792 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.902 0.320 -0.385 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.204 -0.212 -1.052 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.883 1.622 1.524 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.900 2.323 0.847 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -4.020 2.846 1.517 0.00 0.00 -0.035 A ATOM 10 C LIG 1 -4.090 2.685 2.910 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.093 2.001 3.602 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.002 1.471 2.914 0.00 0.00 +0.008 A BRANCH 9 13 ATOM 13 C LIG 1 -5.118 3.621 0.800 0.00 0.00 +0.102 C ATOM 14 C LIG 1 -4.975 3.885 -0.702 0.00 0.00 +0.022 C BRANCH 13 15 ATOM 15 C LIG 1 -6.539 3.178 1.162 0.00 0.00 +0.225 C ATOM 16 N LIG 1 -7.107 1.997 0.812 0.00 0.00 -0.268 N ATOM 17 H LIG 1 -8.054 1.914 1.155 0.00 0.00 +0.156 HD ATOM 18 O LIG 1 -7.257 3.949 1.821 0.00 0.00 -0.275 OA BRANCH 16 19 ATOM 19 C LIG 1 -6.616 0.898 0.153 0.00 0.00 +0.147 A ATOM 20 N LIG 1 -5.399 0.767 -0.368 0.00 0.00 -0.158 NA ATOM 21 N LIG 1 -5.378 -0.472 -0.881 0.00 0.00 -0.280 N ATOM 22 H LIG 1 -4.527 -0.796 -1.326 0.00 0.00 +0.189 HD ATOM 23 C LIG 1 -6.553 -1.140 -0.727 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -7.384 -0.277 -0.057 0.00 0.00 +0.068 A BRANCH 23 25 ATOM 25 C LIG 1 -6.841 -2.580 -1.220 0.00 0.00 +0.037 C ATOM 26 C LIG 1 -7.702 -3.491 -0.389 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -8.224 -2.947 -1.687 0.00 0.00 +0.010 C ENDBRANCH 23 25 ENDBRANCH 16 19 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 4 7 BRANCH 1 29 ATOM 28 C LIG 1 2.793 -1.209 -2.249 0.00 0.00 +0.242 C ATOM 29 N LIG 1 2.642 -0.489 -1.095 0.00 0.00 -0.267 N ATOM 30 H LIG 1 3.466 -0.220 -0.573 0.00 0.00 +0.157 HD ATOM 31 O LIG 1 1.928 -1.519 -3.058 0.00 0.00 -0.270 OA BRANCH 28 33 ATOM 32 C LIG 1 5.040 -2.008 -1.575 0.00 0.00 -0.007 C ATOM 33 C LIG 1 4.207 -1.569 -2.533 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 6.488 -2.327 -1.797 0.00 0.00 +0.112 C BRANCH 34 36 ATOM 35 C LIG 1 7.341 -1.471 0.356 0.00 0.00 +0.166 C ATOM 36 N LIG 1 7.346 -1.336 -1.136 0.00 0.00 -0.286 NA ATOM 37 C LIG 1 8.747 -1.464 -1.565 0.00 0.00 +0.085 C ATOM 38 C LIG 1 9.401 -2.351 -0.528 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.767 -1.864 0.757 0.00 0.00 +0.031 C BRANCH 35 40 ATOM 40 C LIG 1 6.889 -0.161 1.024 0.00 0.00 +0.324 C ATOM 41 O LIG 1 7.476 0.389 1.950 0.00 0.00 -0.249 OA BRANCH 40 43 ATOM 42 C LIG 1 5.221 1.494 1.078 0.00 0.00 +0.280 C ATOM 43 O LIG 1 5.699 0.274 0.507 0.00 0.00 -0.467 OA ENDBRANCH 40 43 ENDBRANCH 35 40 ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 28 33 ENDBRANCH 1 29 TORSDOF 11