REMARK Name = BDB007175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.884 0.444 -1.493 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -4.431 1.116 -0.352 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -3.077 1.116 -0.006 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.157 0.392 -0.769 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.676 0.303 -0.402 0.00 0.00 +0.142 C ATOM 6 N LIG 1 0.137 0.396 -1.637 0.00 0.00 -0.256 N ATOM 7 C LIG 1 -0.220 -0.398 -2.743 0.00 0.00 +0.225 C ATOM 8 C LIG 1 -1.592 -1.062 -2.700 0.00 0.00 +0.132 C ATOM 9 O LIG 1 0.519 -0.641 -3.706 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.606 -0.296 -1.901 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.963 -0.278 -2.254 0.00 0.00 +0.053 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.297 1.270 -1.684 0.00 0.00 +0.079 A ATOM 13 C LIG 1 2.056 1.660 -0.551 0.00 0.00 +0.142 A ATOM 14 C LIG 1 3.148 2.534 -0.702 0.00 0.00 +0.051 A ATOM 15 C LIG 1 3.519 3.034 -1.954 0.00 0.00 -0.047 A ATOM 16 C LIG 1 4.677 3.974 -2.097 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.762 2.681 -3.066 0.00 0.00 +0.005 A ATOM 18 C LIG 1 1.675 1.814 -2.929 0.00 0.00 +0.027 A BRANCH 13 19 ATOM 19 O LIG 1 1.743 1.095 0.656 0.00 0.00 -0.490 OA BRANCH 19 20 ATOM 20 C LIG 1 2.262 1.640 1.867 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 C LIG 1 3.539 0.929 2.310 0.00 0.00 +0.056 C BRANCH 21 22 ATOM 22 C LIG 1 3.336 -0.591 2.418 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 N LIG 1 4.487 -1.278 3.032 0.00 0.00 -0.298 NA ATOM 24 C LIG 1 5.711 -1.141 2.205 0.00 0.00 +0.112 C ATOM 25 C LIG 1 6.661 -2.339 2.361 0.00 0.00 +0.175 C ATOM 26 O LIG 1 6.070 -3.560 1.892 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 4.653 -3.617 2.117 0.00 0.00 +0.175 C ATOM 28 C LIG 1 4.186 -2.711 3.264 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 12 BRANCH 5 29 ATOM 29 C LIG 1 -0.379 -0.935 0.465 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -0.994 -1.063 1.724 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -0.751 -2.170 2.542 0.00 0.00 +0.020 A ATOM 32 C LIG 1 0.112 -3.170 2.116 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 0.411 -4.528 3.122 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 0.745 -3.065 0.884 0.00 0.00 +0.020 A ATOM 35 C LIG 1 0.508 -1.953 0.070 0.00 0.00 +0.007 A ENDBRANCH 5 29 BRANCH 1 36 ATOM 36 O LIG 1 -6.219 0.542 -1.777 0.00 0.00 -0.489 OA BRANCH 36 38 ATOM 37 C LIG 1 -8.107 0.515 -3.224 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.639 0.154 -3.081 0.00 0.00 +0.226 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -5.263 1.858 0.445 0.00 0.00 -0.489 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.102 1.013 1.237 0.00 0.00 +0.226 C ATOM 41 C LIG 1 -6.734 1.870 2.313 0.00 0.00 +0.048 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11