REMARK Name = BDB031402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.658 0.229 1.399 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.353 0.251 0.025 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.063 -0.059 -0.368 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.509 -0.128 -1.724 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.157 -0.412 -1.609 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.221 -0.682 -0.223 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.170 0.006 -2.735 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.056 -0.389 0.532 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.325 -0.412 1.889 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.624 -0.101 2.314 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.649 -2.148 -0.006 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.864 -2.473 0.629 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.240 -3.804 0.835 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.406 -4.834 0.413 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.872 -6.471 0.662 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.199 -4.545 -0.215 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.178 -3.215 -0.419 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.367 2.056 1.653 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.066 0.571 1.888 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.127 -0.310 1.215 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.161 0.332 3.298 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 6.060 0.571 3.579 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.276 0.192 0.195 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.044 1.596 0.060 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -2.285 2.381 0.470 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -2.062 3.772 1.042 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -2.622 3.624 -0.338 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -3.441 1.585 1.027 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -3.059 0.983 2.258 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -2.275 0.446 2.042 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.634 -0.790 -2.773 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.077 -0.336 -2.760 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -2.323 0.972 -3.031 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -3.617 1.379 -3.028 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.686 0.541 -2.763 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.294 1.138 -2.759 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.424 -0.795 -2.494 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.104 -1.244 -2.496 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10