REMARK Name = BDB023652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.286 1.165 1.571 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.413 1.933 0.785 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.945 1.644 0.809 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.011 2.267 0.028 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.171 1.594 0.332 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.002 0.571 1.372 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.839 3.201 -0.729 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.505 0.636 1.582 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.662 -0.138 2.344 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.138 -1.147 3.083 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.713 0.122 2.347 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.520 -0.792 0.885 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.776 -1.284 1.293 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.272 -2.498 0.809 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.526 -3.237 -0.103 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.149 -4.715 -0.721 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.288 -2.774 -0.534 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.792 -1.559 -0.049 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -3.735 1.091 2.488 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -3.470 0.523 3.761 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 2.805 1.401 1.588 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 3.586 0.481 0.589 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.852 -0.955 1.113 0.00 0.00 +0.022 C ATOM 24 C LIG 1 4.101 -1.979 -0.004 0.00 0.00 +0.085 C ATOM 25 N LIG 1 4.796 -1.358 -1.132 0.00 0.00 -0.300 NA ATOM 26 C LIG 1 3.950 -0.341 -1.782 0.00 0.00 +0.085 C ATOM 27 C LIG 1 2.984 0.373 -0.821 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 5.271 -2.378 -2.092 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 6.241 -1.784 -3.126 0.00 0.00 +0.171 C BRANCH 29 30 ATOM 30 O LIG 1 7.281 -1.070 -2.459 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 6.854 -0.697 -1.661 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 33 ATOM 32 C LIG 1 3.457 3.524 0.113 0.00 0.00 +0.007 C ATOM 33 C LIG 1 3.223 2.905 1.485 0.00 0.00 +0.036 C ENDBRANCH 21 33 BRANCH 21 34 ATOM 34 O LIG 1 3.247 1.042 2.921 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 2.777 1.621 3.546 0.00 0.00 +0.211 HD ENDBRANCH 21 34 ENDBRANCH 1 21 BRANCH 5 36 ATOM 36 C LIG 1 -4.464 1.968 -0.229 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -4.973 1.028 -1.306 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -6.240 0.571 -1.189 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -6.657 -0.303 -2.132 0.00 0.00 +0.134 A ATOM 40 C LIG 1 -5.874 -0.725 -3.180 0.00 0.00 +0.077 A ATOM 41 CL LIG 1 -6.434 -1.841 -4.347 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 -4.610 -0.188 -3.226 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -4.134 0.686 -2.311 0.00 0.00 -0.237 NA ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11