REMARK Name = BDB041449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.683 1.749 -1.070 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.010 1.922 -2.295 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.284 1.382 -2.502 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.782 1.680 -3.816 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.903 2.422 -4.566 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.888 0.644 -1.456 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.240 0.461 -0.226 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -0.526 2.765 -3.710 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.029 1.016 -0.055 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.075 2.289 -0.791 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 -4.430 -0.688 -1.371 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.276 0.322 -1.567 0.00 0.00 +0.089 C ATOM 13 N LIG 1 -3.038 1.230 -0.434 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 -4.288 1.809 0.081 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -4.977 0.965 1.144 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -5.029 -0.440 1.111 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -5.682 -1.094 2.171 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -6.281 -0.362 3.187 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -6.196 1.004 3.105 0.00 0.00 +0.213 A ATOM 20 N LIG 1 -5.579 1.688 2.133 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 -4.384 -1.296 0.042 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 -5.591 -2.615 -2.607 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -4.335 -1.765 -2.475 0.00 0.00 +0.002 C ENDBRANCH 11 23 BRANCH 19 24 ATOM 24 O LIG 1 -6.758 1.788 4.057 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -6.509 2.664 3.711 0.00 0.00 +0.294 HD ENDBRANCH 19 24 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 1.853 -0.374 0.897 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.377 -0.208 1.057 0.00 0.00 -0.034 A ATOM 28 C LIG 1 3.920 1.007 1.576 0.00 0.00 -0.017 A ATOM 29 C LIG 1 3.051 2.164 1.990 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.326 1.107 1.684 0.00 0.00 +0.116 A ATOM 31 N LIG 1 6.092 2.152 2.138 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 7.365 1.802 2.057 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 7.407 0.556 1.555 0.00 0.00 -0.247 N ATOM 34 C LIG 1 8.684 -0.074 1.350 0.00 0.00 +0.175 C ATOM 35 C LIG 1 6.153 0.056 1.303 0.00 0.00 +0.092 A ATOM 36 C LIG 1 5.665 -1.157 0.799 0.00 0.00 -0.023 A ATOM 37 C LIG 1 6.521 -2.310 0.368 0.00 0.00 +0.046 C ATOM 38 C LIG 1 4.261 -1.243 0.688 0.00 0.00 +0.010 A ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 1.282 -1.810 0.897 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 1.186 -2.457 -0.461 0.00 0.00 +0.306 C ATOM 41 O LIG 1 2.103 -2.716 -1.222 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.080 -2.781 -0.794 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 0.002 -3.151 -1.698 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 7 26 TORSDOF 9