REMARK Name = BDB013299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.211 1.054 0.441 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.272 0.428 -0.399 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.232 1.483 -1.072 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.404 2.771 -0.252 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.051 2.547 1.208 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.591 2.122 1.286 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.179 2.654 2.084 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.773 -0.497 -1.510 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.186 -1.840 -1.544 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.776 -2.686 -2.578 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.038 -2.196 -3.595 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.546 -3.241 -4.863 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.443 -0.864 -3.591 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.035 -0.017 -2.558 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.581 0.860 -1.438 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.888 0.626 -2.790 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.101 0.038 -3.151 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.452 -0.244 -4.811 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.026 -0.326 -2.177 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.735 -0.102 -0.833 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.521 0.485 -0.465 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.976 0.300 0.965 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 -0.004 -1.925 1.918 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.643 -0.579 2.200 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.903 -0.400 -0.047 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.127 -0.774 0.602 0.00 0.00 -0.377 OA BRANCH 26 27 ATOM 27 C LIG 1 4.017 -1.436 -0.303 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 C LIG 1 5.302 -1.733 0.431 0.00 0.00 +0.070 C ATOM 29 C LIG 1 5.278 -2.840 1.479 0.00 0.00 +0.019 C ATOM 30 C LIG 1 5.969 -3.078 0.171 0.00 0.00 +0.019 C BRANCH 28 31 ATOM 31 C LIG 1 6.197 -0.561 0.671 0.00 0.00 +0.219 C ATOM 32 O LIG 1 7.116 -0.287 -0.086 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 5.882 0.183 1.767 0.00 0.00 -0.329 N ATOM 34 H LIG 1 6.349 1.073 1.865 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 4.965 0.075 2.183 0.00 0.00 +0.145 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -2.295 3.823 2.026 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -2.309 3.524 3.502 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -2.544 2.448 4.028 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.092 4.624 4.247 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.098 4.295 5.170 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12