REMARK Name = BDB023606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.751 1.221 0.380 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.239 0.262 1.281 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.117 -0.020 1.258 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.865 -0.962 2.087 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.199 -0.833 1.764 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.415 0.125 0.667 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.355 -1.717 2.883 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.010 0.598 0.398 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.525 1.542 -0.479 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.345 2.171 -1.319 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.842 1.847 -0.503 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.313 1.294 1.121 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.159 1.881 2.400 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.990 2.925 2.820 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.985 3.405 1.965 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.024 4.671 2.493 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.142 2.864 0.688 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.306 1.822 0.267 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.248 1.562 0.423 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.643 2.779 -0.431 0.00 0.00 +0.047 C BRANCH 19 26 ATOM 21 C LIG 1 8.637 -0.475 -2.546 0.00 0.00 +0.109 C ATOM 22 C LIG 1 7.315 -1.192 -2.463 0.00 0.00 +0.212 C ATOM 23 N LIG 1 6.309 -0.595 -1.713 0.00 0.00 -0.302 N ATOM 24 C LIG 1 5.013 -1.265 -1.649 0.00 0.00 +0.108 C ATOM 25 C LIG 1 3.893 -0.303 -1.264 0.00 0.00 +0.025 C ATOM 26 C LIG 1 4.144 0.313 0.127 0.00 0.00 +0.028 C ATOM 27 C LIG 1 5.655 0.553 0.379 0.00 0.00 +0.025 C ATOM 28 C LIG 1 6.482 0.610 -0.901 0.00 0.00 +0.108 C ATOM 29 O LIG 1 7.157 -2.268 -3.044 0.00 0.00 -0.276 OA ENDBRANCH 19 26 BRANCH 19 30 ATOM 30 O LIG 1 3.525 1.957 1.780 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 2.763 2.478 2.101 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.075 -0.592 -0.379 0.00 0.00 -0.344 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.427 -0.954 -1.611 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -3.377 -1.605 -2.644 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -2.895 -2.976 -2.143 0.00 0.00 +0.119 C ATOM 36 C LIG 1 -1.636 -2.273 -1.605 0.00 0.00 +0.063 C BRANCH 35 37 ATOM 37 O LIG 1 -3.730 -3.644 -1.173 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 -4.102 -2.942 -0.592 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 39 ATOM 39 C LIG 1 -3.135 -1.895 2.127 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 C LIG 1 -4.611 -1.592 1.974 0.00 0.00 +0.146 A ATOM 41 N LIG 1 -5.211 -0.824 2.910 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 -6.509 -0.511 2.693 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -7.226 -0.943 1.603 0.00 0.00 +0.077 A ATOM 44 CL LIG 1 -8.860 -0.517 1.346 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -6.534 -1.741 0.720 0.00 0.00 +0.134 A ATOM 46 N LIG 1 -5.235 -2.079 0.874 0.00 0.00 -0.237 NA ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 9