REMARK Name = BDB033166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.300 0.031 0.150 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.230 -0.132 -0.848 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.320 1.191 -1.390 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.784 2.075 -0.224 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.472 3.391 -0.654 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.723 2.683 -0.565 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.175 1.720 0.357 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.329 2.257 0.807 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.845 0.888 1.257 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.978 3.313 -0.412 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -5.133 2.572 -0.187 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -6.300 3.282 0.006 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.379 4.622 -0.072 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.224 5.245 -0.342 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.030 4.660 -0.520 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.170 1.209 -0.106 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.108 0.482 -1.280 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -4.836 -0.892 -1.159 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.730 -1.712 -2.286 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.938 -1.157 -3.539 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.851 -1.933 -4.627 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.238 0.193 -3.685 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.324 1.016 -2.557 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.570 -1.501 0.156 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -5.621 -1.664 1.065 0.00 0.00 -0.295 N ATOM 26 O LIG 1 -3.409 -1.837 0.381 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.052 -1.506 0.718 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.703 -2.865 0.456 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.831 -0.705 1.761 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.267 -2.216 2.377 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -4.710 -1.149 3.309 0.00 0.00 +0.024 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 32 ATOM 32 C LIG 1 2.579 0.495 -0.414 0.00 0.00 +0.116 C BRANCH 32 36 ATOM 33 C LIG 1 5.659 -0.999 0.134 0.00 0.00 +0.100 C ATOM 34 C LIG 1 5.722 -0.555 -1.337 0.00 0.00 +0.182 C ATOM 35 O LIG 1 4.531 0.096 -1.783 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 3.289 -0.500 -1.370 0.00 0.00 +0.132 C ATOM 37 C LIG 1 3.470 -1.904 -0.783 0.00 0.00 +0.035 C ATOM 38 C LIG 1 4.458 -1.922 0.379 0.00 0.00 +0.027 C BRANCH 33 42 ATOM 39 N LIG 1 9.081 -1.720 1.123 0.00 0.00 -0.299 N ATOM 40 H LIG 1 8.807 -2.551 1.627 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 8.022 -0.902 0.811 0.00 0.00 +0.300 C ATOM 42 N LIG 1 6.891 -1.644 0.577 0.00 0.00 -0.294 N ATOM 43 H LIG 1 7.079 -2.565 0.208 0.00 0.00 +0.151 HD ATOM 44 O LIG 1 8.076 0.316 0.747 0.00 0.00 -0.253 OA BRANCH 39 45 ATOM 45 C LIG 1 10.364 -1.148 1.484 0.00 0.00 +0.105 C BRANCH 45 47 ATOM 46 C LIG 1 12.504 -0.116 0.651 0.00 0.00 +0.005 C ATOM 47 C LIG 1 11.143 -0.669 0.261 0.00 0.00 +0.015 C ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 33 42 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 11