REMARK Name = BDB052053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.322 0.131 1.311 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -1.438 -0.661 1.516 0.00 0.00 +0.163 A ATOM 3 O LIG 1 -1.138 -1.508 2.559 0.00 0.00 -0.438 OA ATOM 4 C LIG 1 0.129 -1.157 2.935 0.00 0.00 +0.207 A ATOM 5 N LIG 1 0.634 -0.144 2.262 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 0.673 2.839 -1.813 0.00 0.00 +0.120 A ATOM 7 C LIG 1 0.961 3.157 -0.486 0.00 0.00 +0.046 A ATOM 8 C LIG 1 0.595 2.276 0.536 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -0.062 1.074 0.244 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -0.345 0.760 -1.090 0.00 0.00 +0.014 A ATOM 11 C LIG 1 0.023 1.640 -2.111 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 1.347 4.950 -2.661 0.00 0.00 +0.277 C ATOM 13 O LIG 1 1.056 3.573 -2.903 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.767 -0.818 0.938 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.437 0.267 0.359 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -4.708 0.103 -0.203 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.344 -1.139 -0.184 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.692 -2.223 0.402 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.415 -2.062 0.956 0.00 0.00 +0.015 A BRANCH 17 20 ATOM 20 O LIG 1 -6.580 -1.157 -0.767 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.298 -2.382 -0.716 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 0.790 -1.999 3.967 0.00 0.00 +0.170 C BRANCH 22 23 ATOM 23 S LIG 1 1.646 -3.446 3.228 0.00 0.00 -0.114 S BRANCH 23 24 ATOM 24 C LIG 1 2.630 -2.624 1.969 0.00 0.00 +0.027 A ATOM 25 C LIG 1 3.746 -1.808 2.235 0.00 0.00 +0.058 A ATOM 26 CL LIG 1 4.378 -1.587 3.831 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.394 -1.139 1.192 0.00 0.00 +0.066 A ATOM 28 C LIG 1 3.924 -1.271 -0.113 0.00 0.00 +0.123 A ATOM 29 C LIG 1 2.857 -2.117 -0.404 0.00 0.00 +0.047 A ATOM 30 C LIG 1 2.214 -2.793 0.636 0.00 0.00 +0.020 A BRANCH 28 31 ATOM 31 O LIG 1 4.569 -0.584 -1.103 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 3.768 0.501 -1.578 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 4.635 1.684 -2.000 0.00 0.00 +0.343 C ATOM 34 O LIG 1 5.817 1.833 -1.731 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 3.955 2.626 -2.704 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 3.007 2.430 -2.848 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11