REMARK Name = BDB052792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.961 -1.494 -1.467 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.544 -1.151 -1.614 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.323 -2.195 -2.432 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.957 -3.632 -2.087 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.476 -3.862 -2.240 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.752 -3.644 -3.204 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.253 -3.003 -1.350 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.235 -0.831 -0.298 0.00 0.00 -0.025 A ATOM 9 C LIG 1 2.034 0.311 -0.201 0.00 0.00 +0.118 A ATOM 10 N LIG 1 2.676 0.710 0.919 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 2.529 -0.065 2.009 0.00 0.00 +0.215 A ATOM 12 C LIG 1 1.785 -1.231 2.021 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.133 -1.618 0.851 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 3.157 0.275 3.188 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 3.806 1.549 3.166 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 5.221 1.455 2.600 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.841 2.746 2.707 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.197 2.652 2.510 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.744 2.804 1.231 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.749 3.080 -0.154 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.129 2.745 1.045 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.988 2.562 2.137 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.472 2.469 1.935 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.438 2.423 3.418 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.053 2.482 3.606 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.441 2.340 5.216 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.141 0.442 -2.585 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.726 -0.900 -2.663 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.895 -1.599 -3.665 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.787 1.131 -3.702 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.339 0.971 -5.128 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.693 0.470 -4.703 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -1.996 1.256 -1.360 0.00 0.00 +0.144 C BRANCH 33 40 ATOM 34 C LIG 1 -5.294 0.242 0.340 0.00 0.00 +0.063 A ATOM 35 N LIG 1 -5.028 0.527 1.677 0.00 0.00 -0.142 N ATOM 36 O LIG 1 -5.880 0.308 2.593 0.00 0.00 -0.164 OA ATOM 37 C LIG 1 -3.798 1.059 2.010 0.00 0.00 +0.153 A ATOM 38 C LIG 1 -2.821 1.299 1.047 0.00 0.00 +0.065 A ATOM 39 CL LIG 1 -1.331 1.982 1.587 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -3.053 0.991 -0.301 0.00 0.00 -0.009 A ATOM 41 C LIG 1 -4.312 0.473 -0.640 0.00 0.00 +0.031 A BRANCH 34 42 ATOM 42 C LIG 1 -6.639 -0.333 -0.017 0.00 0.00 +0.059 C BRANCH 42 43 ATOM 43 C LIG 1 -6.697 -1.840 0.245 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 -8.021 -2.452 -0.210 0.00 0.00 +0.160 C BRANCH 44 46 ATOM 45 C LIG 1 -9.375 -1.984 1.689 0.00 0.00 +0.193 C ATOM 46 O LIG 1 -9.162 -1.768 0.299 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 40 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14