REMARK Name = BDB003424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.201 -1.295 2.110 0.00 0.00 -0.255 N ATOM 2 C LIG 1 2.637 -0.156 1.510 0.00 0.00 +0.309 C ATOM 3 O LIG 1 3.082 0.388 0.497 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 1.498 0.353 2.125 0.00 0.00 -0.284 N ATOM 5 C LIG 1 0.944 -0.230 3.327 0.00 0.00 +0.111 C ATOM 6 C LIG 1 0.964 -1.726 3.185 0.00 0.00 +0.038 C ATOM 7 C LIG 1 2.407 -2.152 3.001 0.00 0.00 +0.117 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 6.875 -1.104 1.144 0.00 0.00 -0.013 A ATOM 9 C LIG 1 5.518 -0.770 1.338 0.00 0.00 +0.032 A ATOM 10 C LIG 1 4.582 -1.673 1.876 0.00 0.00 +0.038 A ATOM 11 C LIG 1 5.065 -2.942 2.238 0.00 0.00 +0.023 A ATOM 12 C LIG 1 6.404 -3.299 2.050 0.00 0.00 +0.002 A ATOM 13 C LIG 1 7.303 -2.386 1.509 0.00 0.00 +0.009 A BRANCH 8 19 ATOM 14 C LIG 1 10.223 1.040 -2.207 0.00 0.00 -0.020 A ATOM 15 C LIG 1 9.376 0.765 -1.069 0.00 0.00 +0.041 A ATOM 16 C LIG 1 9.546 1.836 -0.193 0.00 0.00 +0.140 A ATOM 17 N LIG 1 8.963 2.030 1.003 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 8.116 1.033 1.351 0.00 0.00 +0.123 A ATOM 19 C LIG 1 7.821 -0.111 0.612 0.00 0.00 +0.019 A ATOM 20 N LIG 1 10.431 2.716 -0.745 0.00 0.00 -0.346 N ATOM 21 H LIG 1 10.713 3.576 -0.299 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 8.474 -0.229 -0.626 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 8.215 -1.551 -1.692 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 10.850 2.253 -1.959 0.00 0.00 +0.088 A BRANCH 14 26 ATOM 25 C LIG 1 11.485 -0.858 -3.259 0.00 0.00 +0.009 C ATOM 26 C LIG 1 10.433 0.224 -3.446 0.00 0.00 +0.034 C ENDBRANCH 14 26 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 4 27 ATOM 27 C LIG 1 0.805 1.494 1.523 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 C LIG 1 -0.261 1.061 0.491 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 -1.440 0.415 1.101 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 -2.358 1.379 1.745 0.00 0.00 +0.103 C ATOM 31 C LIG 1 -3.644 1.732 0.956 0.00 0.00 +0.120 C ATOM 32 N LIG 1 -4.394 0.524 0.572 0.00 0.00 -0.325 N ATOM 33 C LIG 1 -3.617 -0.725 0.496 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -2.153 -0.417 0.105 0.00 0.00 +0.103 C BRANCH 32 35 ATOM 35 C LIG 1 -5.784 0.508 0.595 0.00 0.00 +0.066 A ATOM 36 C LIG 1 -6.553 -0.646 0.847 0.00 0.00 +0.146 A ATOM 37 F LIG 1 -5.958 -1.821 1.115 0.00 0.00 -0.203 F ATOM 38 C LIG 1 -7.951 -0.632 0.862 0.00 0.00 +0.063 A ATOM 39 C LIG 1 -8.652 0.546 0.617 0.00 0.00 +0.031 A ATOM 40 C LIG 1 -7.920 1.700 0.341 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -6.517 1.678 0.335 0.00 0.00 +0.028 A BRANCH 39 42 ATOM 42 N LIG 1 -10.057 0.541 0.589 0.00 0.00 -0.333 N ATOM 43 H LIG 1 -10.375 1.465 0.903 0.00 0.00 +0.147 HD BRANCH 42 44 ATOM 44 C LIG 1 -10.711 0.286 -0.722 0.00 0.00 +0.158 C ATOM 45 C LIG 1 -10.651 1.511 -1.648 0.00 0.00 +0.239 C ATOM 46 O LIG 1 -10.663 2.667 -1.225 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 -10.670 1.257 -2.998 0.00 0.00 -0.255 N ATOM 48 H LIG 1 -10.671 2.068 -3.602 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 -10.906 0.055 -3.615 0.00 0.00 +0.219 C ATOM 50 O LIG 1 -11.108 -0.008 -4.826 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 -11.000 -1.160 -2.722 0.00 0.00 +0.098 C ATOM 52 C LIG 1 -10.209 -0.964 -1.437 0.00 0.00 +0.041 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 9