REMARK Name = BDB019470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.939 -1.435 -4.165 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.770 -1.339 -2.690 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.204 -0.556 -1.994 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.013 -0.719 -0.625 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.770 -0.045 0.332 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.811 0.777 -0.116 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.069 0.923 -1.480 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.064 -1.613 -0.488 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.256 0.281 -2.421 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.517 -2.011 -1.736 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.633 -2.983 -1.932 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.200 1.748 -1.988 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.308 1.825 -1.173 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.376 1.193 -0.385 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.139 2.264 -3.097 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.545 2.436 -1.631 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.472 3.965 -1.599 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.704 1.894 -0.810 0.00 0.00 -0.027 A ATOM 19 C LIG 1 7.611 1.001 -1.393 0.00 0.00 +0.006 A ATOM 20 C LIG 1 8.662 0.461 -0.643 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.848 0.788 0.716 0.00 0.00 -0.042 A ATOM 22 C LIG 1 7.932 1.685 1.288 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.876 2.226 0.541 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 10.014 0.169 1.508 0.00 0.00 -0.013 C ATOM 25 C LIG 1 11.354 0.564 0.848 0.00 0.00 +0.015 C ATOM 26 C LIG 1 10.091 0.625 2.984 0.00 0.00 +0.015 C ATOM 27 C LIG 1 9.879 -1.371 1.509 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -1.550 -2.136 0.793 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -2.955 -1.696 1.128 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -3.317 -0.343 1.149 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.621 0.044 1.484 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.596 -0.910 1.807 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.226 -2.262 1.796 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.924 -2.651 1.468 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -6.968 -0.517 2.138 0.00 0.00 -0.014 A ATOM 36 C LIG 1 -8.038 -0.898 1.315 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -9.355 -0.562 1.646 0.00 0.00 +0.140 A ATOM 38 C LIG 1 -9.620 0.121 2.836 0.00 0.00 +0.083 A ATOM 39 CL LIG 1 -11.230 0.460 3.350 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 -8.564 0.524 3.655 0.00 0.00 +0.024 A ATOM 41 C LIG 1 -7.246 0.213 3.303 0.00 0.00 +0.010 A BRANCH 37 42 ATOM 42 O LIG 1 -10.340 -1.020 0.809 0.00 0.00 -0.476 OA BRANCH 42 43 ATOM 43 C LIG 1 -10.895 0.016 -0.009 0.00 0.00 +0.278 C ATOM 44 C LIG 1 -12.274 -0.469 -0.439 0.00 0.00 +0.064 C BRANCH 43 45 ATOM 45 C LIG 1 -10.072 0.326 -1.268 0.00 0.00 +0.346 C ATOM 46 O LIG 1 -9.149 -0.350 -1.696 0.00 0.00 -0.247 OA BRANCH 45 47 ATOM 47 O LIG 1 -10.459 1.466 -1.898 0.00 0.00 -0.478 OA ATOM 48 H LIG 1 -11.193 1.943 -1.473 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 11