REMARK Name = BDB022974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.227 1.589 -1.040 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.162 0.996 -1.718 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.263 1.609 -3.003 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.742 1.291 -4.116 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.685 1.204 -3.473 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.618 1.015 -2.324 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.161 0.396 -1.178 0.00 0.00 +0.067 A ATOM 8 N LIG 1 2.945 0.146 -0.111 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.222 0.543 -0.190 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.758 1.132 -1.269 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.946 1.358 -2.318 0.00 0.00 +0.120 A ATOM 12 C LIG 1 0.715 -0.039 -1.151 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -1.768 2.602 -1.491 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -4.744 0.735 0.278 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -3.928 -0.143 -0.586 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -2.479 -0.387 -0.090 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.753 0.933 0.247 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -2.664 1.898 1.021 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -4.070 2.036 0.433 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -2.373 -1.411 1.042 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -1.441 -2.457 0.939 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -1.312 -3.400 1.958 0.00 0.00 +0.142 A ATOM 23 F LIG 1 -0.407 -4.380 1.812 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.104 -3.325 3.098 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.949 -4.487 4.358 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.036 -2.298 3.219 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.168 -1.349 2.198 0.00 0.00 +0.005 A ENDBRANCH 16 20 BRANCH 14 29 ATOM 28 C LIG 1 -6.994 1.806 0.641 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -6.132 0.888 -0.243 0.00 0.00 +0.050 C ATOM 30 C LIG 1 -6.864 -0.462 -0.342 0.00 0.00 +0.024 C ENDBRANCH 14 29 ENDBRANCH 1 17 BRANCH 9 31 ATOM 31 N LIG 1 4.989 0.288 0.931 0.00 0.00 -0.310 N ATOM 32 H LIG 1 4.476 -0.379 1.495 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 6.417 0.052 0.741 0.00 0.00 +0.077 C ATOM 34 C LIG 1 6.694 -1.319 0.114 0.00 0.00 +0.050 C ATOM 35 C LIG 1 6.488 -2.449 1.111 0.00 0.00 +0.161 C ATOM 36 O LIG 1 7.274 -2.238 2.282 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 6.901 -1.046 2.970 0.00 0.00 +0.161 C ATOM 38 C LIG 1 7.130 0.176 2.093 0.00 0.00 +0.050 C ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 5