REMARK Name = BDB012001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.250 0.472 0.126 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.844 0.078 1.088 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.196 0.907 1.942 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.417 -1.192 0.992 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.059 -2.279 0.075 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.140 -2.425 -0.690 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.283 -3.585 -1.502 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.698 -4.564 -1.624 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.866 -4.422 -0.916 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.301 -1.561 -0.658 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.146 -1.440 -1.786 0.00 0.00 +0.251 C ATOM 12 O LIG 1 1.833 -1.720 -2.942 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.031 -3.310 -0.088 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.365 -0.528 0.360 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.539 -0.973 -1.571 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.338 -1.554 -0.580 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.650 -1.108 -0.402 0.00 0.00 +0.012 A ATOM 18 C LIG 1 6.174 -0.090 -1.216 0.00 0.00 +0.017 A ATOM 19 C LIG 1 5.375 0.466 -2.223 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.063 0.017 -2.406 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 7.577 0.359 -0.975 0.00 0.00 +0.160 C ATOM 22 O LIG 1 8.262 -0.204 -0.122 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 8.129 1.499 -1.789 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 1.410 2.599 -0.423 0.00 0.00 +0.230 C ATOM 25 N LIG 1 0.654 1.846 0.441 0.00 0.00 -0.301 N ATOM 26 H LIG 1 0.154 2.290 1.208 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.857 2.144 -1.475 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 1.614 4.067 0.015 0.00 0.00 +0.137 C ATOM 29 C LIG 1 0.462 4.891 -0.560 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 3.252 5.888 -0.132 0.00 0.00 +0.101 C ATOM 31 N LIG 1 2.954 4.498 -0.425 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 3.040 4.315 -1.427 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -2.549 -1.384 1.918 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.969 -1.075 1.429 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.069 -1.481 2.264 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -6.398 -1.225 1.836 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -7.494 -1.621 2.622 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -7.309 -2.267 3.840 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.023 -2.519 4.290 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -6.628 -0.561 0.629 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -5.566 -0.145 -0.166 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -4.924 -2.131 3.517 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -4.248 -0.410 0.214 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 -3.216 0.045 -0.564 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -3.346 -0.263 -1.952 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8