REMARK Name = BDB023589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.601 1.430 -0.148 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.421 1.778 0.534 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.279 1.023 0.301 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.048 1.161 0.904 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.838 0.155 0.387 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.134 -0.658 -0.602 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.345 2.021 1.711 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.240 -0.052 -0.580 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.380 -0.399 -1.266 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.378 -1.436 -2.111 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.554 0.327 -1.051 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.798 -0.572 -1.987 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.465 -1.689 -2.535 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.140 -1.604 -3.756 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.160 -0.399 -4.453 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.034 -0.281 -5.933 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.495 0.717 -3.949 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.821 0.632 -2.724 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.925 2.175 0.076 0.00 0.00 +0.116 C ATOM 20 C LIG 1 3.814 3.532 0.786 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.784 -1.021 3.524 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.600 -0.170 2.371 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.598 -0.040 1.484 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 6.098 0.798 0.574 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.777 1.223 0.874 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.501 0.583 2.072 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.519 2.455 -1.200 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 3.805 2.497 -1.857 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.106 -2.020 -0.166 0.00 0.00 -0.344 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.625 -2.388 1.148 0.00 0.00 +0.126 C ATOM 31 C LIG 1 0.891 -2.640 1.303 0.00 0.00 +0.063 C ATOM 32 C LIG 1 0.558 -3.905 2.123 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -0.839 -3.884 1.480 0.00 0.00 +0.063 C BRANCH 32 34 ATOM 34 O LIG 1 1.367 -5.058 1.840 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 0.879 -5.816 2.204 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.229 -0.057 0.753 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.215 0.710 -0.102 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.983 -0.005 -0.957 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.802 0.682 -1.789 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.921 2.062 -1.794 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.163 2.781 -0.879 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -4.295 2.099 -0.027 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.777 2.721 -2.724 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.459 3.265 -3.481 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10