REMARK Name = BDB011938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.071 -0.673 -0.518 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.106 -1.744 -1.035 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.514 -2.921 -1.027 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.222 -1.468 -1.358 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.714 -0.284 -2.046 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.262 1.040 -1.842 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.889 2.119 -2.507 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.954 1.922 -3.377 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.391 0.635 -3.616 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.852 1.349 -1.024 0.00 0.00 -0.263 N ATOM 11 C LIG 1 0.969 2.496 -0.225 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.049 3.019 0.048 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.774 -0.440 -2.968 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.055 0.591 -1.336 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -0.249 3.092 0.400 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.326 2.310 0.833 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -2.434 2.910 1.438 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -2.471 4.297 1.637 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -1.385 5.079 1.225 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -0.279 4.476 0.615 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -3.677 4.889 2.289 0.00 0.00 +0.160 C ATOM 22 O LIG 1 -4.670 4.191 2.489 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 -3.654 6.343 2.682 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 4.383 -0.878 0.375 0.00 0.00 +0.231 C ATOM 25 N LIG 1 3.406 -1.294 -0.500 0.00 0.00 -0.301 N ATOM 26 H LIG 1 3.437 -2.260 -0.819 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 4.251 0.108 1.096 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 5.667 -1.740 0.348 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 N LIG 1 6.415 -1.600 1.616 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 6.425 -0.601 1.852 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 5.767 -2.314 2.711 0.00 0.00 +0.101 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 32 C LIG 1 7.767 -2.158 -1.044 0.00 0.00 +0.006 C ATOM 33 C LIG 1 6.534 -1.287 -0.838 0.00 0.00 +0.025 C ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 34 ATOM 34 C LIG 1 -1.127 -2.643 -1.226 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -2.447 -2.360 -0.501 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -2.467 -1.812 0.824 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -3.716 -1.467 1.402 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -3.777 -0.879 2.677 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.617 -0.649 3.408 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -1.385 -1.015 2.892 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -2.722 0.159 5.112 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -4.900 -1.721 0.705 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -4.880 -2.332 -0.547 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -1.316 -1.596 1.621 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -3.668 -2.665 -1.150 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -3.571 -3.284 -2.371 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -4.778 -3.665 -3.021 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9