REMARK Name = BDB022807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.240 -2.170 -1.193 0.00 0.00 +0.017 C ATOM 2 C LIG 1 -0.155 -0.832 -0.539 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -1.312 -0.135 -1.285 0.00 0.00 +0.154 C ATOM 4 C LIG 1 -2.615 -0.736 -0.706 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.209 -1.523 0.560 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.781 -1.046 0.853 0.00 0.00 +0.040 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.174 -1.395 1.642 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.498 -1.761 1.521 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.115 -1.561 2.748 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.477 -1.880 2.831 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -7.102 -2.351 1.736 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -6.384 -2.502 0.608 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -4.119 -1.071 3.633 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -5.082 -2.228 0.401 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -2.933 -0.992 2.932 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.236 -1.720 3.982 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -8.225 -1.743 3.762 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -6.931 -0.973 4.591 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -1.255 -0.285 -2.695 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.964 -0.927 -2.916 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -3.219 -1.607 -1.674 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -4.013 -1.977 -1.230 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 1.092 0.069 -0.413 0.00 0.00 +0.238 C BRANCH 23 24 ATOM 24 O LIG 1 1.666 0.319 -1.694 0.00 0.00 -0.491 OA BRANCH 24 25 ATOM 25 C LIG 1 2.848 1.005 -1.728 0.00 0.00 +0.123 A ATOM 26 C LIG 1 3.524 1.532 -0.625 0.00 0.00 +0.074 A ATOM 27 C LIG 1 4.737 2.196 -0.762 0.00 0.00 +0.077 A ATOM 28 C LIG 1 5.283 2.345 -2.053 0.00 0.00 +0.002 A ATOM 29 C LIG 1 6.510 3.006 -2.177 0.00 0.00 +0.033 A ATOM 30 C LIG 1 7.144 3.485 -1.035 0.00 0.00 +0.081 A ATOM 31 C LIG 1 6.531 3.305 0.209 0.00 0.00 +0.135 A ATOM 32 CL LIG 1 8.665 4.284 -1.188 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 4.606 1.830 -3.168 0.00 0.00 +0.013 A ATOM 34 N LIG 1 5.349 2.671 0.338 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 3.393 1.165 -3.000 0.00 0.00 +0.046 A BRANCH 31 36 ATOM 36 N LIG 1 7.136 3.748 1.399 0.00 0.00 -0.342 N ATOM 37 H LIG 1 8.025 3.268 1.510 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 7.347 4.738 1.316 0.00 0.00 +0.144 HD ENDBRANCH 31 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8