REMARK Name = BDB037632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.433 1.916 -0.252 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.545 1.064 -0.353 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.454 -0.310 -0.500 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.779 -0.802 -0.636 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.642 0.223 -0.559 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.137 -1.019 -0.499 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.874 -0.054 -1.154 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.897 1.324 -0.304 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.841 1.330 -0.448 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.890 1.903 -0.129 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.194 -2.206 -0.863 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -4.533 -2.565 -0.724 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.955 -3.933 -0.884 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -6.454 -3.987 -0.808 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.946 -2.577 -0.623 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.745 -4.401 -2.069 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.684 -1.724 -0.319 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.357 -3.059 -1.170 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.638 -1.385 1.120 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -5.623 -1.117 2.251 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.618 2.576 -0.104 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.869 3.290 -1.436 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.632 4.584 -1.199 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.847 4.334 -0.498 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.634 3.761 0.791 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.943 2.413 0.662 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.244 -0.574 -1.151 0.00 0.00 -0.303 N ATOM 28 H LIG 1 2.675 -0.623 -0.233 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.088 -0.357 -2.215 0.00 0.00 +0.219 C ATOM 30 O LIG 1 2.704 0.075 -3.298 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 4.552 -0.690 -1.970 0.00 0.00 +0.101 C ATOM 32 C LIG 1 5.136 0.170 -0.866 0.00 0.00 +0.121 C ATOM 33 N LIG 1 4.977 -0.645 0.316 0.00 0.00 -0.296 N ATOM 34 C LIG 1 4.880 -1.993 0.008 0.00 0.00 +0.217 C ATOM 35 O LIG 1 4.891 -2.922 0.798 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 4.757 -2.127 -1.492 0.00 0.00 +0.110 C BRANCH 33 37 ATOM 37 C LIG 1 5.304 -0.151 1.643 0.00 0.00 +0.142 C BRANCH 37 38 ATOM 38 C LIG 1 6.783 0.083 1.824 0.00 0.00 -0.030 A ATOM 39 C LIG 1 7.317 1.377 1.746 0.00 0.00 +0.005 A ATOM 40 C LIG 1 8.689 1.587 1.896 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.540 0.506 2.121 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.021 -0.785 2.195 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.650 -0.997 2.045 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 44 ATOM 44 C LIG 1 0.294 -1.432 0.903 0.00 0.00 -0.001 C ATOM 45 C LIG 1 -0.224 -2.708 1.521 0.00 0.00 +0.004 C ATOM 46 C LIG 1 1.218 -2.608 1.113 0.00 0.00 +0.004 C ENDBRANCH 6 44 BRANCH 1 48 ATOM 47 C LIG 1 -0.461 3.418 1.712 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -0.432 3.303 0.195 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 9