REMARK Name = BDB011764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.383 1.736 0.800 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.115 1.451 0.725 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.831 2.104 -0.044 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.603 0.448 1.545 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.841 -0.066 2.636 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.458 -0.599 2.482 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.114 -1.105 3.618 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.517 -1.073 4.880 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.758 -0.547 5.027 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.108 -0.691 1.209 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.773 -1.879 0.851 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -1.850 -2.902 1.528 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.435 -0.055 3.912 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.081 0.468 0.304 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.401 -1.939 -0.483 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.754 -1.628 -0.624 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -4.338 -1.677 -1.893 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -3.595 -2.087 -3.006 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -2.229 -2.354 -2.850 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -1.633 -2.308 -1.589 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 -4.154 -2.020 -4.287 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -5.163 -2.127 -4.301 0.00 0.00 +0.142 HD ATOM 23 H LIG 1 -3.695 -2.622 -4.965 0.00 0.00 +0.142 HD ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 -1.841 3.574 -0.012 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -0.658 2.881 -0.076 0.00 0.00 -0.301 N ATOM 26 H LIG 1 0.149 3.287 -0.541 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -2.749 3.234 0.747 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -1.944 4.844 -0.887 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -1.260 4.733 -2.248 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -0.160 6.160 0.224 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -1.570 6.047 -0.116 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -2.124 6.050 0.745 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 2.932 -0.132 1.279 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 2.836 -1.364 0.373 0.00 0.00 +0.020 A ATOM 35 C LIG 1 2.923 -1.271 -1.056 0.00 0.00 -0.010 A ATOM 36 C LIG 1 2.709 -2.440 -1.835 0.00 0.00 -0.016 A ATOM 37 C LIG 1 2.763 -2.391 -3.239 0.00 0.00 +0.023 A ATOM 38 C LIG 1 3.042 -1.199 -3.895 0.00 0.00 +0.018 A ATOM 39 C LIG 1 3.279 -0.045 -3.167 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 3.115 -1.154 -5.785 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 2.449 -3.661 -1.209 0.00 0.00 +0.012 A ATOM 42 C LIG 1 2.401 -3.756 0.177 0.00 0.00 +0.046 A ATOM 43 C LIG 1 3.223 -0.086 -1.771 0.00 0.00 +0.010 A ATOM 44 C LIG 1 2.582 -2.621 0.967 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 2.587 -2.677 2.337 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 1.754 -3.674 2.925 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8