REMARK Name = BDB004345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.246 0.779 1.719 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.254 1.203 0.249 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.093 0.954 -0.443 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.802 -0.302 0.095 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -2.842 -0.899 -0.888 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.844 -0.146 -0.187 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.039 -0.031 0.996 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.816 -1.317 0.664 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.080 -0.723 1.869 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.239 -0.345 -0.244 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.071 0.066 0.803 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.455 -0.136 0.752 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.053 -0.753 -0.356 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.221 -1.145 -1.415 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.838 -0.938 -1.360 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.560 -1.001 -0.453 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.393 0.178 -1.018 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.626 1.206 0.092 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.379 0.662 1.183 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.018 -0.594 1.591 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.581 -1.022 2.793 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.280 -2.285 3.288 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.428 -3.137 2.597 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.875 -2.717 1.386 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.168 -1.443 0.868 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.885 0.748 -2.332 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.353 0.204 -3.540 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.900 0.692 -4.768 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.969 1.726 -4.806 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.490 2.271 -3.617 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.944 1.786 -2.388 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.846 -2.657 4.473 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.547 -3.555 4.691 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.473 1.252 2.547 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 10.887 -0.812 -0.912 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.958 0.257 -0.030 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.927 0.929 0.263 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.606 0.464 0.501 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.744 -0.431 -0.150 0.00 0.00 -0.017 A ATOM 40 C LIG 1 7.389 -0.454 0.143 0.00 0.00 +0.013 A ATOM 41 C LIG 1 6.947 0.434 1.119 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.558 0.697 1.621 0.00 0.00 +0.036 C ATOM 43 C LIG 1 4.758 -0.571 1.975 0.00 0.00 +0.030 C ATOM 44 C LIG 1 3.235 -0.379 1.903 0.00 0.00 +0.085 C ATOM 45 N LIG 1 2.857 1.001 2.137 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 3.388 1.944 1.152 0.00 0.00 +0.085 C ATOM 47 C LIG 1 4.768 1.544 0.612 0.00 0.00 +0.030 C ATOM 48 C LIG 1 5.941 1.512 2.885 0.00 0.00 +0.240 C ATOM 49 O LIG 1 7.230 2.137 2.667 0.00 0.00 -0.491 OA ATOM 50 C LIG 1 7.834 1.315 1.752 0.00 0.00 +0.125 A ATOM 51 C LIG 1 9.181 1.365 1.457 0.00 0.00 +0.059 A ATOM 52 C LIG 1 9.513 -1.236 -1.145 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 15.459 -0.800 -3.985 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.456 -0.872 -3.282 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.342 -0.119 -3.558 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.417 0.506 -4.349 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.095 -0.215 -2.985 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.139 0.385 -3.475 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 11.964 -1.203 -1.815 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.312 -1.397 -1.119 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.343 -1.854 -2.138 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7