REMARK Name = BDB063342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.340 -1.837 -0.761 0.00 0.00 -0.342 N ATOM 2 C LIG 1 2.109 -1.292 -0.444 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.541 -0.850 -1.641 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.274 -0.231 -1.613 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.414 -0.075 -0.396 0.00 0.00 -0.012 A ATOM 6 C LIG 1 0.190 -0.521 0.785 0.00 0.00 +0.011 A ATOM 7 C LIG 1 2.456 -1.153 -2.685 0.00 0.00 +0.027 A ATOM 8 C LIG 1 1.450 -1.135 0.784 0.00 0.00 +0.027 A ATOM 9 C LIG 1 3.546 -1.770 -2.118 0.00 0.00 +0.087 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.747 0.575 -0.347 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.131 1.568 0.597 0.00 0.00 +0.173 A ATOM 12 N LIG 1 -3.413 2.055 0.509 0.00 0.00 -0.253 N ATOM 13 C LIG 1 -3.513 2.997 1.492 0.00 0.00 +0.232 A ATOM 14 N LIG 1 -2.385 3.065 2.162 0.00 0.00 -0.137 NA ATOM 15 C LIG 1 -4.348 1.612 -0.438 0.00 0.00 +0.203 A ATOM 16 N LIG 1 -3.989 0.697 -1.298 0.00 0.00 -0.223 NA ATOM 17 N LIG 1 -1.510 2.164 1.595 0.00 0.00 -0.129 NA ATOM 18 C LIG 1 -2.704 0.197 -1.224 0.00 0.00 +0.126 A BRANCH 15 19 ATOM 19 N LIG 1 -5.617 2.159 -0.433 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -5.946 2.543 0.446 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 -6.710 1.511 -1.147 0.00 0.00 +0.178 C BRANCH 21 22 ATOM 22 C LIG 1 -7.333 0.396 -0.383 0.00 0.00 +0.122 A ATOM 23 O LIG 1 -8.148 0.750 0.654 0.00 0.00 -0.466 OA ATOM 24 C LIG 1 -8.591 -0.404 1.217 0.00 0.00 +0.195 A ATOM 25 C LIG 1 -8.065 -1.493 0.563 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -7.247 -0.977 -0.470 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 5 10 BRANCH 1 27 ATOM 27 C LIG 1 4.279 -2.442 0.176 0.00 0.00 +0.157 C BRANCH 27 30 ATOM 28 C LIG 1 6.432 0.487 1.389 0.00 0.00 +0.055 A ATOM 29 C LIG 1 5.326 -0.343 1.138 0.00 0.00 +0.017 A ATOM 30 C LIG 1 5.470 -1.551 0.436 0.00 0.00 -0.027 A ATOM 31 C LIG 1 6.743 -1.919 -0.021 0.00 0.00 +0.005 A ATOM 32 C LIG 1 7.846 -1.099 0.215 0.00 0.00 +0.001 A ATOM 33 C LIG 1 7.692 0.099 0.913 0.00 0.00 +0.012 A BRANCH 28 35 ATOM 34 F LIG 1 7.377 2.173 2.805 0.00 0.00 -0.166 F ATOM 35 C LIG 1 6.259 1.794 2.123 0.00 0.00 +0.417 C ATOM 36 F LIG 1 5.259 1.759 3.048 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.965 2.827 1.288 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7