REMARK Name = BDB060008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.327 0.171 1.431 0.00 0.00 +0.166 C ATOM 2 C LIG 1 -2.489 1.428 0.508 0.00 0.00 +0.006 C ATOM 3 C LIG 1 -2.973 2.624 1.400 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -3.391 3.857 0.603 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -4.390 3.525 -0.353 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -3.938 2.554 -1.294 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -3.579 1.250 -0.588 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.115 1.817 -0.086 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.611 0.800 -1.070 0.00 0.00 -0.025 A ATOM 10 C LIG 1 -0.161 -0.465 -0.668 0.00 0.00 +0.040 A ATOM 11 C LIG 1 0.268 -1.362 -1.664 0.00 0.00 +0.024 A ATOM 12 C LIG 1 0.281 -1.012 -3.015 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.135 0.252 -3.402 0.00 0.00 +0.000 A ATOM 14 N LIG 1 -0.051 -0.827 0.712 0.00 0.00 -0.265 N ATOM 15 C LIG 1 -0.581 1.149 -2.437 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.944 -0.478 1.714 0.00 0.00 +0.241 C ATOM 17 O LIG 1 -0.720 -0.794 2.896 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -3.561 -1.787 0.434 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -3.387 -0.841 1.416 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -3.986 -0.885 2.230 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.827 -1.891 -0.545 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.738 -2.758 0.688 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -4.164 -4.023 1.325 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -6.523 -3.932 -0.518 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -5.436 -2.973 -0.591 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.747 -3.263 -1.290 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 1.156 -1.570 1.128 0.00 0.00 +0.152 C BRANCH 27 28 ATOM 28 C LIG 1 2.394 -0.732 0.910 0.00 0.00 +0.014 A ATOM 29 C LIG 1 2.756 0.454 1.628 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.941 0.949 1.073 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.493 2.175 1.495 0.00 0.00 +0.027 A ATOM 32 C LIG 1 3.873 2.865 2.539 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.728 2.362 3.141 0.00 0.00 +0.001 A ATOM 34 N LIG 1 4.344 0.051 0.089 0.00 0.00 -0.299 N ATOM 35 C LIG 1 2.161 1.166 2.693 0.00 0.00 +0.010 A ATOM 36 C LIG 1 3.406 -0.959 -0.012 0.00 0.00 +0.130 A BRANCH 34 37 ATOM 37 C LIG 1 5.509 0.178 -0.720 0.00 0.00 +0.065 A ATOM 38 C LIG 1 6.793 0.270 -0.154 0.00 0.00 +0.076 A ATOM 39 C LIG 1 7.899 0.415 -1.006 0.00 0.00 +0.021 A ATOM 40 C LIG 1 7.731 0.457 -2.392 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.457 0.346 -2.944 0.00 0.00 +0.002 A ATOM 42 C LIG 1 5.345 0.203 -2.115 0.00 0.00 +0.027 A BRANCH 38 43 ATOM 43 C LIG 1 7.045 0.129 1.253 0.00 0.00 +0.101 C ATOM 44 N LIG 1 7.279 0.008 2.383 0.00 0.00 -0.191 NA ENDBRANCH 38 43 ENDBRANCH 34 37 BRANCH 36 45 ATOM 45 C LIG 1 3.521 -2.078 -0.887 0.00 0.00 +0.118 C ATOM 46 N LIG 1 3.601 -2.992 -1.596 0.00 0.00 -0.189 NA ENDBRANCH 36 45 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 8