REMARK Name = BDB017609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.357 -1.507 0.067 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.465 -0.352 0.350 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.012 -0.710 0.069 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.278 -1.063 -1.348 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.899 -1.729 -1.959 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.832 -2.441 -0.955 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.427 -0.306 0.026 0.00 0.00 +0.040 A ATOM 8 C LIG 1 5.813 -0.670 -1.174 0.00 0.00 +0.053 A ATOM 9 C LIG 1 4.475 -1.065 -1.180 0.00 0.00 +0.145 A ATOM 10 F LIG 1 3.928 -1.357 -2.371 0.00 0.00 -0.204 F ATOM 11 C LIG 1 3.708 -1.123 -0.002 0.00 0.00 +0.065 A ATOM 12 C LIG 1 4.353 -0.760 1.194 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.696 -0.362 1.216 0.00 0.00 +0.015 A BRANCH 7 16 ATOM 14 N LIG 1 8.268 0.977 0.979 0.00 0.00 -0.312 N ATOM 15 H LIG 1 7.576 1.435 1.555 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.856 0.106 -0.009 0.00 0.00 +0.244 C ATOM 17 O LIG 1 8.588 -0.302 -0.903 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 9.746 2.716 0.072 0.00 0.00 +0.024 C ATOM 19 C LIG 1 9.613 1.516 0.993 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.489 -1.887 -1.480 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.751 -1.165 -1.056 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.528 -1.642 0.006 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.690 -0.963 0.387 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -5.119 0.192 -0.285 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.370 0.852 0.162 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -6.861 1.946 -0.549 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -6.615 1.925 -1.535 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -8.210 2.446 -0.310 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -8.499 2.426 1.186 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -8.276 1.025 1.764 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -7.021 0.376 1.243 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -6.544 -0.835 1.963 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -7.136 -1.284 2.940 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.324 0.674 -1.334 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -5.422 -1.442 1.478 0.00 0.00 -0.322 N ATOM 36 H LIG 1 -5.118 -2.264 1.981 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -3.159 0.001 -1.718 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5