REMARK Name = BDB011520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.307 -1.266 -0.017 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.828 -0.296 -1.055 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -2.015 -0.396 -1.404 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.032 0.673 -1.578 0.00 0.00 -0.262 N ATOM 5 C LIG 1 1.450 0.860 -1.281 0.00 0.00 +0.079 A ATOM 6 C LIG 1 2.322 -0.072 -0.664 0.00 0.00 +0.154 A ATOM 7 C LIG 1 3.683 0.281 -0.402 0.00 0.00 +0.080 A ATOM 8 C LIG 1 4.196 1.522 -0.783 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.370 2.435 -1.405 0.00 0.00 +0.003 A ATOM 10 O LIG 1 2.051 -1.357 -0.280 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 2.033 2.106 -1.640 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.846 -1.979 -0.680 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -1.354 -3.007 1.431 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -1.405 -2.166 0.348 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -2.286 -2.004 -0.137 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -0.353 -3.100 2.144 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -2.670 -3.775 1.701 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.565 -2.885 2.564 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -3.490 -5.914 2.577 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -2.336 -5.076 2.308 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -1.795 -4.925 3.160 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 4.667 -0.640 0.256 0.00 0.00 +0.248 C ATOM 23 N LIG 1 4.165 -1.473 1.233 0.00 0.00 -0.311 N ATOM 24 H LIG 1 3.152 -1.539 1.249 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 5.851 -0.613 -0.064 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 4.903 -2.641 1.676 0.00 0.00 +0.115 C BRANCH 26 27 ATOM 27 C LIG 1 4.297 -3.272 2.919 0.00 0.00 +0.139 C BRANCH 27 28 ATOM 28 C LIG 1 2.902 -3.744 2.623 0.00 0.00 +0.306 C ATOM 29 O LIG 1 2.600 -4.678 1.896 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 1.972 -2.943 3.185 0.00 0.00 -0.481 OA ATOM 31 H LIG 1 1.092 -3.231 2.821 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 7 22 BRANCH 4 32 ATOM 32 C LIG 1 -0.641 1.619 -2.488 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 -1.206 2.932 -1.923 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.667 3.915 -2.871 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -2.188 5.146 -2.397 0.00 0.00 -0.016 A ATOM 36 C LIG 1 -2.642 6.130 -3.291 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -2.595 5.915 -4.665 0.00 0.00 +0.018 A ATOM 38 C LIG 1 -2.101 4.722 -5.164 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 -3.204 7.255 -5.850 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 -2.260 5.386 -1.025 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -1.837 4.426 -0.108 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -1.647 3.739 -4.280 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -1.312 3.206 -0.537 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 -0.914 2.234 0.341 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -0.739 2.590 1.712 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 11