REMARK Name = BDB034949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.458 2.205 0.688 0.00 0.00 +0.264 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.303 0.424 -0.530 0.00 0.00 -0.033 A ATOM 3 C LIG 1 1.086 1.802 -0.658 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.130 2.369 -0.269 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.160 1.568 0.245 0.00 0.00 -0.010 A ATOM 6 C LIG 1 -0.937 0.192 0.386 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.278 -0.374 -0.005 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 2.615 -0.196 -0.966 0.00 0.00 +0.119 C BRANCH 8 12 ATOM 9 C LIG 1 6.120 -0.058 0.286 0.00 0.00 +0.058 C ATOM 10 C LIG 1 4.978 0.791 0.845 0.00 0.00 +0.026 C ATOM 11 C LIG 1 3.769 -0.075 1.204 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.300 -0.935 0.110 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 4.395 -1.763 -0.413 0.00 0.00 +0.085 C ATOM 14 C LIG 1 5.623 -0.961 -0.847 0.00 0.00 +0.026 C BRANCH 9 15 ATOM 15 C LIG 1 7.248 0.850 -0.187 0.00 0.00 +0.137 C ATOM 16 O LIG 1 7.330 1.243 -1.351 0.00 0.00 -0.297 OA BRANCH 15 17 ATOM 17 C LIG 1 8.291 1.251 0.836 0.00 0.00 +0.077 C BRANCH 17 18 ATOM 18 C LIG 1 9.429 0.241 0.891 0.00 0.00 +0.035 C BRANCH 18 19 ATOM 19 C LIG 1 10.322 0.292 -0.349 0.00 0.00 +0.160 C BRANCH 19 21 ATOM 20 C LIG 1 11.168 -1.916 -0.586 0.00 0.00 +0.193 C ATOM 21 O LIG 1 11.441 -0.580 -0.187 0.00 0.00 -0.383 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 8 12 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 O LIG 1 -3.590 1.337 0.564 0.00 0.00 -0.487 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.245 1.297 -0.631 0.00 0.00 +0.126 A ATOM 24 C LIG 1 -5.475 0.662 -0.624 0.00 0.00 +0.024 A ATOM 25 C LIG 1 -6.210 0.035 0.510 0.00 0.00 +0.148 C ATOM 26 N LIG 1 -7.390 -0.524 -0.139 0.00 0.00 -0.281 N ATOM 27 C LIG 1 -7.474 -0.146 -1.470 0.00 0.00 +0.248 C ATOM 28 O LIG 1 -8.387 -0.327 -2.252 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -6.230 0.560 -1.791 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -5.807 1.072 -3.001 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -4.563 1.700 -3.025 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -3.787 1.809 -1.851 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 33 C LIG 1 -8.503 -1.055 0.639 0.00 0.00 +0.163 C ATOM 34 C LIG 1 -9.516 0.048 0.985 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -9.208 1.227 1.156 0.00 0.00 -0.273 OA ATOM 36 N LIG 1 -10.806 -0.372 1.219 0.00 0.00 -0.255 N ATOM 37 H LIG 1 -11.464 0.350 1.478 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 -11.284 -1.658 1.241 0.00 0.00 +0.219 C ATOM 39 O LIG 1 -12.434 -1.899 1.598 0.00 0.00 -0.275 OA ATOM 40 C LIG 1 -10.302 -2.753 0.897 0.00 0.00 +0.098 C ATOM 41 C LIG 1 -9.204 -2.241 -0.022 0.00 0.00 +0.041 C ENDBRANCH 26 33 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11