REMARK Name = BDB054074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 -3.360 1.926 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.618 -2.432 1.472 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.049 -1.489 0.550 0.00 0.00 +0.152 A ATOM 4 O LIG 1 0.265 -0.519 -0.037 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 1.108 0.280 -0.802 0.00 0.00 +0.127 C ATOM 6 C LIG 1 2.496 -0.325 -0.914 0.00 0.00 +0.117 C ATOM 7 C LIG 1 2.772 -0.888 -2.313 0.00 0.00 +0.033 C ATOM 8 C LIG 1 3.455 0.814 -0.585 0.00 0.00 +0.169 C ATOM 9 O LIG 1 4.421 0.685 0.171 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 3.238 2.115 -1.339 0.00 0.00 +0.192 C ATOM 11 C LIG 1 1.812 2.346 -1.793 0.00 0.00 +0.177 C ATOM 12 O LIG 1 1.520 3.230 -2.597 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 0.744 1.489 -1.236 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.372 -1.428 0.096 0.00 0.00 +0.058 A ATOM 15 C LIG 1 3.295 -2.348 0.550 0.00 0.00 +0.128 A ATOM 16 C LIG 1 2.901 -3.308 1.482 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.797 -2.469 1.909 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -1.346 -1.246 2.221 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -0.786 -0.413 2.086 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -1.414 -3.527 1.942 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.770 -1.051 2.364 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -3.264 -0.132 1.266 0.00 0.00 -0.019 A ATOM 23 C LIG 1 -3.660 -0.605 -0.019 0.00 0.00 -0.013 A ATOM 24 C LIG 1 -4.040 0.339 -1.011 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -4.444 -0.098 -2.284 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -4.472 -1.454 -2.602 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.092 -2.391 -1.650 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.000 1.710 -0.729 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -3.574 2.151 0.517 0.00 0.00 +0.133 A ATOM 30 C LIG 1 -3.692 -1.972 -0.379 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.234 1.251 1.520 0.00 0.00 +0.052 A BRANCH 29 32 ATOM 32 O LIG 1 -3.535 3.526 0.755 0.00 0.00 -0.426 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.243 4.031 0.863 0.00 0.00 +0.309 C ATOM 34 O LIG 1 -1.199 3.397 0.785 0.00 0.00 -0.251 OA ATOM 35 C LIG 1 -2.319 5.510 1.098 0.00 0.00 +0.136 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 36 ATOM 36 C LIG 1 3.729 3.294 -0.533 0.00 0.00 +0.148 C ATOM 37 O LIG 1 3.050 3.794 0.365 0.00 0.00 -0.296 OA ATOM 38 C LIG 1 5.106 3.815 -0.851 0.00 0.00 +0.087 C ENDBRANCH 10 36 BRANCH 1 40 ATOM 39 C LIG 1 0.999 -5.560 2.302 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.244 -4.281 2.891 0.00 0.00 -0.494 OA ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 O LIG 1 4.561 -2.316 0.060 0.00 0.00 -0.506 OA ATOM 42 H LIG 1 5.141 -2.830 0.647 0.00 0.00 +0.292 HD ENDBRANCH 15 41 TORSDOF 8