REMARK Name = BDB030794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 -1.107 0.851 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.606 -1.077 1.088 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.567 -1.074 0.049 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -4.043 -1.064 0.326 0.00 0.00 +0.056 A ATOM 5 N LIG 1 -4.450 -1.271 1.651 0.00 0.00 -0.336 N ATOM 6 H LIG 1 -3.735 -1.622 2.276 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.576 -0.670 2.381 0.00 0.00 +0.111 C ATOM 8 C LIG 1 -6.909 -0.749 1.618 0.00 0.00 +0.254 C ATOM 9 O LIG 1 -6.774 -0.138 0.337 0.00 0.00 -0.459 OA ATOM 10 C LIG 1 -6.313 -1.054 -0.549 0.00 0.00 +0.346 C ATOM 11 O LIG 1 -7.018 -1.896 -1.086 0.00 0.00 -0.245 OA ATOM 12 C LIG 1 -4.862 -0.922 -0.740 0.00 0.00 +0.145 A ATOM 13 C LIG 1 -4.376 -0.780 -2.132 0.00 0.00 +0.267 A ATOM 14 N LIG 1 -3.019 -0.953 -2.354 0.00 0.00 -0.310 N ATOM 15 C LIG 1 -2.539 -0.898 -3.728 0.00 0.00 +0.152 C ATOM 16 O LIG 1 -5.169 -0.513 -3.035 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -2.097 -1.071 -1.277 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -0.716 -1.151 -1.519 0.00 0.00 +0.028 A ATOM 19 C LIG 1 0.204 -1.186 -0.469 0.00 0.00 +0.025 A ENDROOT BRANCH 7 20 ATOM 20 C LIG 1 -5.298 0.735 2.874 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -4.354 1.719 2.222 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -3.995 1.102 3.547 0.00 0.00 +0.006 C ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 N LIG 1 0.663 -1.153 1.947 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.208 -0.986 2.838 0.00 0.00 +0.154 HD BRANCH 23 27 ATOM 25 C LIG 1 3.911 0.219 1.068 0.00 0.00 +0.220 A ATOM 26 N LIG 1 2.615 -0.129 0.989 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 2.027 -0.760 2.028 0.00 0.00 +0.147 A ATOM 28 C LIG 1 2.745 -1.063 3.176 0.00 0.00 +0.099 A ATOM 29 CL LIG 1 2.057 -1.848 4.542 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 4.064 -0.683 3.179 0.00 0.00 +0.137 A ATOM 31 N LIG 1 4.659 -0.050 2.150 0.00 0.00 -0.221 NA BRANCH 25 38 ATOM 32 C LIG 1 7.987 1.352 -1.460 0.00 0.00 +0.039 C ATOM 33 C LIG 1 6.507 1.626 -1.233 0.00 0.00 +0.133 C ATOM 34 O LIG 1 5.824 1.381 -2.477 0.00 0.00 -0.371 OA ATOM 35 C LIG 1 4.421 1.680 -2.342 0.00 0.00 +0.133 C ATOM 36 C LIG 1 3.771 1.461 -3.701 0.00 0.00 +0.039 C ATOM 37 C LIG 1 3.768 0.786 -1.268 0.00 0.00 +0.139 C ATOM 38 N LIG 1 4.490 0.917 0.008 0.00 0.00 -0.295 N ATOM 39 C LIG 1 5.946 0.732 -0.107 0.00 0.00 +0.139 C ENDBRANCH 25 38 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 4