REMARK Name = BDB017992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.000 0.743 0.126 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.254 0.593 -1.050 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.746 0.348 -2.155 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.262 0.665 -0.944 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.902 -0.723 -0.749 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.316 -0.365 -0.215 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.902 -1.416 0.707 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.105 -1.887 0.170 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.868 -2.859 0.782 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.389 -3.376 1.984 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.182 -2.923 2.543 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.294 -4.592 2.803 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.390 -1.242 -1.022 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.204 -1.394 -1.600 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.427 -1.934 1.902 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.191 1.007 0.326 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.408 -0.314 -1.352 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.431 0.402 -2.343 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.808 1.464 0.234 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.001 1.237 1.503 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.458 1.543 1.222 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.850 -1.704 -1.907 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.780 -3.080 -1.634 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.741 -3.488 -0.355 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.748 -4.026 -2.659 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.668 -5.708 -2.297 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.783 -3.614 -3.988 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.854 -2.253 -4.282 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.888 -1.307 -3.252 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.167 -0.245 0.191 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.276 -0.954 -0.618 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.916 -0.619 -0.640 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.408 0.432 0.139 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.314 1.131 0.953 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.677 0.801 0.979 0.00 0.00 +0.017 A BRANCH 30 36 ATOM 36 C LIG 1 7.602 -0.639 0.180 0.00 0.00 +0.339 C ATOM 37 O LIG 1 8.043 -1.567 -0.479 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.718 -0.146 1.034 0.00 0.00 +0.280 C ATOM 39 O LIG 1 8.326 0.169 0.995 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -3.042 1.426 1.419 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.153 2.924 1.442 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -3.889 3.649 0.338 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -3.346 4.925 -0.206 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -4.479 3.594 1.722 0.00 0.00 +0.008 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6