REMARK Name = BDB046702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.349 0.521 -0.074 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.982 -0.650 -0.595 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -4.238 -1.375 -0.665 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -3.260 -0.440 -1.042 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.586 0.616 -1.899 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.900 0.781 -2.342 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -5.887 -0.107 -1.924 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -5.556 -1.199 -1.117 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -3.915 -2.545 0.237 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -5.208 -1.746 2.295 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -3.861 -2.179 1.726 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -7.167 0.098 -2.385 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.169 0.132 -1.440 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -9.358 -0.531 -1.757 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -10.426 -0.517 -0.854 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -10.302 0.171 0.353 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -11.617 0.190 1.462 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -9.123 0.851 0.663 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -8.056 0.838 -0.238 0.00 0.00 +0.048 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.093 0.103 0.683 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 0.926 -0.570 -0.237 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 2.119 -0.869 0.489 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 3.181 -0.019 0.348 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.427 -0.573 0.649 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.590 0.192 0.551 0.00 0.00 +0.129 A ATOM 26 O LIG 1 6.760 -0.456 0.839 0.00 0.00 -0.474 OA ATOM 27 C LIG 1 7.993 0.219 0.494 0.00 0.00 +0.206 C ATOM 28 C LIG 1 7.902 1.713 0.838 0.00 0.00 +0.064 C ATOM 29 C LIG 1 6.756 2.374 0.090 0.00 0.00 +0.043 C ATOM 30 C LIG 1 5.517 1.536 0.188 0.00 0.00 -0.005 A ATOM 31 C LIG 1 4.267 2.094 -0.110 0.00 0.00 +0.011 A ATOM 32 C LIG 1 3.104 1.322 -0.025 0.00 0.00 +0.046 A BRANCH 27 33 ATOM 33 C LIG 1 9.052 -0.460 1.378 0.00 0.00 +0.349 C ATOM 34 O LIG 1 8.988 -1.562 1.901 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 10.184 0.265 1.530 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 10.742 -0.314 2.091 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 27 33 BRANCH 27 37 ATOM 37 C LIG 1 8.310 -0.114 -0.984 0.00 0.00 +0.056 C ATOM 38 C LIG 1 9.511 0.603 -1.585 0.00 0.00 +0.008 C ENDBRANCH 27 37 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13