REMARK Name = BDB011752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.427 1.721 -0.918 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.802 1.159 -0.629 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.732 1.479 -1.382 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.976 0.255 0.417 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.966 -0.203 1.356 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.434 -0.331 1.127 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.231 -0.888 2.165 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.722 -1.249 3.408 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.618 -1.066 3.658 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.147 -0.003 -0.091 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.520 0.311 -0.049 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.050 0.925 0.876 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.435 -0.554 2.651 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.420 0.500 -1.248 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.361 -0.111 -1.206 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.494 0.644 -1.531 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.311 0.263 -2.601 0.00 0.00 +0.016 A ATOM 18 C LIG 1 5.006 -0.884 -3.347 0.00 0.00 +0.059 A ATOM 19 C LIG 1 3.881 -1.649 -3.006 0.00 0.00 +0.016 A ATOM 20 C LIG 1 3.064 -1.269 -1.937 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 5.840 -1.337 -4.495 0.00 0.00 +0.339 C ATOM 22 O LIG 1 5.588 -2.332 -5.156 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 6.887 -0.498 -4.688 0.00 0.00 -0.464 OA ATOM 24 C LIG 1 7.734 -0.869 -5.777 0.00 0.00 +0.280 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 -0.241 3.888 0.282 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.122 2.572 0.137 0.00 0.00 -0.301 N ATOM 27 H LIG 1 0.720 2.142 0.834 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -0.959 4.465 -0.534 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 0.391 4.618 1.499 0.00 0.00 +0.137 C ATOM 30 C LIG 1 0.163 3.858 2.803 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 0.740 6.974 1.993 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -0.231 5.956 1.621 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -0.634 6.193 0.707 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -3.356 -0.282 0.542 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.470 -1.802 0.480 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.178 -2.558 1.470 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -4.186 -3.978 1.370 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -4.845 -4.760 2.333 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -5.517 -4.163 3.393 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -5.548 -2.783 3.509 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -6.399 -5.236 4.675 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -3.539 -4.615 0.305 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -2.905 -3.877 -0.685 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -4.891 -1.994 2.558 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -2.900 -2.488 -0.612 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -2.265 -1.803 -1.617 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -3.145 -1.632 -2.732 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9