REMARK Name = BDB005965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.475 2.214 1.145 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.587 1.745 -0.171 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -3.585 0.955 -0.737 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.466 0.574 0.017 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.402 -0.321 -0.582 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.090 -0.200 0.071 0.00 0.00 -0.287 N ATOM 7 C LIG 1 0.045 0.151 1.407 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -1.194 0.571 2.175 0.00 0.00 +0.131 C ATOM 9 O LIG 1 1.127 0.120 2.000 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.360 1.012 1.340 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.365 1.824 1.899 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.857 -1.773 -0.703 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -2.033 -2.594 0.423 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.453 -3.920 0.284 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.703 -4.438 -0.983 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.220 -6.070 -1.153 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.537 -3.643 -2.113 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.117 -2.317 -1.974 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 1.091 -0.610 -0.717 0.00 0.00 +0.077 C ATOM 20 C LIG 1 1.736 -1.910 -0.204 0.00 0.00 +0.023 C ATOM 21 C LIG 1 2.985 -2.282 -1.005 0.00 0.00 +0.008 C ATOM 22 C LIG 1 4.015 -1.134 -1.076 0.00 0.00 +0.018 C ATOM 23 C LIG 1 3.329 0.103 -1.677 0.00 0.00 +0.008 C ATOM 24 C LIG 1 2.104 0.538 -0.874 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 4.689 -0.878 0.301 0.00 0.00 +0.121 C BRANCH 25 26 ATOM 26 C LIG 1 5.741 0.253 0.310 0.00 0.00 +0.022 C ATOM 27 C LIG 1 6.884 0.026 -0.698 0.00 0.00 +0.034 C ATOM 28 C LIG 1 8.180 0.717 -0.279 0.00 0.00 +0.160 C ATOM 29 O LIG 1 7.891 1.915 0.431 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 7.297 1.664 1.706 0.00 0.00 +0.160 C ATOM 31 C LIG 1 6.343 0.469 1.706 0.00 0.00 +0.034 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 O LIG 1 5.312 -2.098 0.716 0.00 0.00 -0.391 OA ATOM 33 H LIG 1 5.333 -2.094 1.689 0.00 0.00 +0.210 HD ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 35 ATOM 34 C LIG 1 -5.297 3.661 2.852 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -5.483 3.023 1.596 0.00 0.00 -0.491 OA ENDBRANCH 1 35 BRANCH 2 36 ATOM 36 O LIG 1 -5.628 2.090 -0.996 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.868 1.476 -0.605 0.00 0.00 +0.167 C ATOM 38 C LIG 1 -7.146 0.310 -1.550 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.961 2.532 -0.724 0.00 0.00 +0.051 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8