REMARK Name = BDB008211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.857 1.542 -1.709 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.414 -0.365 -1.948 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -2.070 0.820 -1.336 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.358 0.953 -0.372 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.879 -0.737 -2.998 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.565 -1.198 -1.274 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -3.634 -2.411 -2.114 0.00 0.00 -0.297 N ATOM 8 H LIG 1 -3.165 -2.316 -3.011 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.290 -3.582 -1.829 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -4.960 -3.774 -0.823 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.157 -4.668 -2.843 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.010 -4.808 -3.636 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.929 -5.843 -4.571 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.986 -6.744 -4.711 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.121 -6.619 -3.911 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.205 -5.588 -2.974 0.00 0.00 +0.013 A ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.852 -0.339 -1.404 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -6.144 -0.946 -0.880 0.00 0.00 +0.006 C ENDBRANCH 6 17 BRANCH 6 20 ATOM 19 C LIG 1 -1.883 -2.245 0.395 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -3.207 -1.506 0.202 0.00 0.00 +0.032 C ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.040 1.638 -0.459 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.315 2.122 -0.695 0.00 0.00 -0.300 N ATOM 23 H LIG 1 1.655 1.907 -1.628 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -0.373 1.326 0.658 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.355 2.008 0.346 0.00 0.00 +0.111 C ATOM 26 C LIG 1 1.919 2.650 1.685 0.00 0.00 +0.035 C ATOM 27 C LIG 1 3.095 3.506 2.139 0.00 0.00 +0.003 C ATOM 28 C LIG 1 3.666 4.021 0.833 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.616 2.802 -0.078 0.00 0.00 +0.035 C BRANCH 25 30 ATOM 30 C LIG 1 2.735 0.496 0.413 0.00 0.00 +0.237 C ATOM 31 N LIG 1 3.366 0.075 1.555 0.00 0.00 -0.303 N ATOM 32 H LIG 1 3.547 0.713 2.313 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 2.561 -0.243 -0.559 0.00 0.00 -0.273 OA BRANCH 31 34 ATOM 34 C LIG 1 3.846 -1.288 1.731 0.00 0.00 +0.134 C BRANCH 34 35 ATOM 35 C LIG 1 3.159 -1.985 2.909 0.00 0.00 -0.023 A ATOM 36 C LIG 1 1.864 -1.614 3.320 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.217 -2.283 4.362 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.844 -3.350 5.002 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.111 -3.757 4.590 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.756 -3.090 3.546 0.00 0.00 +0.006 A ENDBRANCH 34 35 BRANCH 34 41 ATOM 41 C LIG 1 5.370 -1.212 1.804 0.00 0.00 -0.023 A ATOM 42 C LIG 1 6.138 -1.594 0.692 0.00 0.00 +0.006 A ATOM 43 C LIG 1 7.531 -1.499 0.722 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.173 -1.014 1.860 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.425 -0.619 2.968 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.032 -0.710 2.939 0.00 0.00 +0.006 A ENDBRANCH 34 41 ENDBRANCH 31 34 ENDBRANCH 25 30 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 47 ATOM 47 C LIG 1 -1.165 2.895 -2.360 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C LIG 1 -2.145 3.820 -1.624 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C LIG 1 -1.612 4.393 -0.310 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N LIG 1 -2.491 5.436 0.194 0.00 0.00 -0.356 N ATOM 51 H LIG 1 -3.411 5.082 0.447 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C LIG 1 -2.632 6.655 -0.366 0.00 0.00 +0.188 C ATOM 53 N LIG 1 -3.793 7.196 -0.440 0.00 0.00 -0.269 NA ATOM 54 H LIG 1 -3.721 8.102 -0.903 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N LIG 1 -1.502 7.240 -0.802 0.00 0.00 -0.370 N ATOM 56 H LIG 1 -1.580 8.237 -0.959 0.00 0.00 +0.159 HD ATOM 57 H LIG 1 -0.713 7.032 -0.202 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18