REMARK Name = BDB001604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 0.505 1.482 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -2.066 -0.877 0.834 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -1.901 -2.026 1.854 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.522 -2.192 2.508 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.098 -0.963 3.307 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.004 -1.246 4.335 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.244 -0.534 3.821 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.713 0.597 2.939 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.436 0.077 2.438 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.361 0.895 1.662 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.086 1.910 1.116 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -3.793 1.892 0.803 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -2.453 1.596 0.712 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -1.819 2.359 0.485 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.578 1.183 1.435 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.245 3.209 0.122 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -4.217 4.330 1.083 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -4.755 4.060 1.908 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -2.898 4.781 1.499 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -4.116 4.685 -1.966 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -3.549 3.480 -1.225 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.765 0.945 1.874 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.927 -0.006 0.884 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.153 -0.640 0.739 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.505 1.919 2.004 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.801 0.239 -0.261 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.282 0.239 0.115 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.810 -0.610 1.104 0.00 0.00 +0.006 A ATOM 29 C LIG 1 7.165 -0.556 1.441 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.015 0.336 0.789 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.514 1.162 -0.215 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.160 1.109 -0.553 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.421 -0.721 -1.390 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.215 -1.807 -1.793 0.00 0.00 +0.006 A ATOM 35 C LIG 1 3.778 -2.683 -2.792 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.536 -2.501 -3.393 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.737 -1.427 -3.012 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.180 -0.541 -2.029 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.214 -1.144 -0.425 0.00 0.00 +0.087 C BRANCH 39 40 ATOM 40 N LIG 1 -1.457 -0.269 -1.576 0.00 0.00 -0.312 NA ATOM 41 H LIG 1 -1.319 0.700 -1.294 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.795 -0.380 -2.167 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -3.176 -1.765 -2.633 0.00 0.00 -0.034 A ATOM 44 C LIG 1 -4.257 -2.439 -2.046 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -4.619 -3.715 -2.482 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.907 -4.331 -3.508 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.831 -3.671 -4.102 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.470 -2.394 -3.669 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12