REMARK Name = BDB030340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.075 0.060 2.305 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.986 -0.441 1.342 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -3.495 -1.405 0.449 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -4.302 -1.970 -0.464 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -2.174 -1.855 0.508 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -1.765 -2.787 -0.366 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -1.281 -1.369 1.464 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.747 -0.410 2.372 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -2.605 2.010 3.696 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -1.778 2.210 3.150 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -2.975 2.769 4.254 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -3.523 1.078 3.294 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -4.675 1.104 3.711 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -5.300 0.074 1.280 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.638 0.431 2.184 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.221 0.285 0.237 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -7.576 0.485 0.559 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.947 0.501 1.850 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.556 0.675 -0.413 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.186 0.664 -1.752 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.622 0.947 -3.225 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.852 0.467 -2.109 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.879 0.277 -1.118 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.138 -1.883 1.524 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.169 -0.845 1.165 0.00 0.00 -0.003 A ATOM 26 C LIG 1 1.392 -0.491 -0.164 0.00 0.00 +0.168 A ATOM 27 F LIG 1 0.690 -1.069 -1.150 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.334 0.490 -0.459 0.00 0.00 +0.175 A ATOM 29 N LIG 1 3.060 1.135 0.474 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 2.844 0.772 1.756 0.00 0.00 +0.113 A ATOM 31 C LIG 1 1.925 -0.194 2.148 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 2.635 0.829 -1.808 0.00 0.00 -0.187 N ATOM 33 H LIG 1 1.832 0.640 -2.407 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.906 -0.055 -2.450 0.00 0.00 +0.111 S ATOM 35 O LIG 1 3.809 -1.428 -2.018 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 3.981 0.295 -3.849 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 5.216 0.669 -1.706 0.00 0.00 -0.174 NA ATOM 38 H LIG 1 5.309 1.615 -2.076 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 6.515 -0.029 -1.496 0.00 0.00 +0.078 C ATOM 40 C LIG 1 7.705 0.838 -1.009 0.00 0.00 +0.020 C ATOM 41 C LIG 1 8.615 -0.043 -1.890 0.00 0.00 +0.003 C ATOM 42 C LIG 1 7.370 -0.346 -2.750 0.00 0.00 +0.020 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9