REMARK Name = BDB007950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.663 0.994 -0.334 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.427 1.416 0.419 0.00 0.00 -0.287 N ATOM 3 O LIG 1 1.221 1.745 -1.139 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.182 -0.442 -0.159 0.00 0.00 +0.180 C BRANCH 4 8 ATOM 5 C LIG 1 4.568 -1.785 0.665 0.00 0.00 +0.063 C ATOM 6 C LIG 1 4.265 -0.311 0.376 0.00 0.00 +0.027 C ATOM 7 C LIG 1 3.106 0.197 1.235 0.00 0.00 +0.085 C ATOM 8 N LIG 1 1.878 -0.608 1.136 0.00 0.00 -0.294 NA ATOM 9 C LIG 1 2.163 -2.023 1.415 0.00 0.00 +0.085 C ATOM 10 C LIG 1 3.279 -2.614 0.554 0.00 0.00 +0.027 C BRANCH 5 12 ATOM 11 O LIG 1 5.335 -3.015 -1.261 0.00 0.00 -0.292 OA ATOM 12 C LIG 1 5.632 -2.310 -0.297 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 C LIG 1 7.074 -1.957 -0.088 0.00 0.00 +0.018 A ATOM 14 C LIG 1 7.539 -1.285 1.052 0.00 0.00 +0.014 A ATOM 15 C LIG 1 8.900 -0.988 1.187 0.00 0.00 +0.039 A ATOM 16 C LIG 1 9.792 -1.363 0.189 0.00 0.00 +0.123 A ATOM 17 F LIG 1 11.092 -1.077 0.325 0.00 0.00 -0.205 F ATOM 18 C LIG 1 9.352 -2.032 -0.945 0.00 0.00 +0.039 A ATOM 19 C LIG 1 7.994 -2.330 -1.083 0.00 0.00 +0.014 A ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 20 ATOM 20 C LIG 1 -0.850 2.820 0.290 0.00 0.00 +0.171 C BRANCH 20 21 ATOM 21 C LIG 1 -2.074 2.946 -0.570 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -1.952 2.956 -2.283 0.00 0.00 -0.071 S ATOM 23 C LIG 1 -3.669 2.997 -2.408 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.216 3.035 -1.124 0.00 0.00 +0.079 A ATOM 25 C LIG 1 -5.617 3.061 -0.983 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -6.431 3.045 -2.119 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -5.865 3.010 -3.390 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.476 2.988 -3.557 0.00 0.00 +0.017 A ATOM 29 N LIG 1 -3.297 3.024 -0.090 0.00 0.00 -0.242 NA ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 2 30 ATOM 30 C LIG 1 -1.161 0.576 1.381 0.00 0.00 +0.182 C BRANCH 30 31 ATOM 31 C LIG 1 -2.542 0.144 0.896 0.00 0.00 +0.127 A ATOM 32 N LIG 1 -2.625 -0.291 -0.399 0.00 0.00 -0.309 N ATOM 33 H LIG 1 -1.839 -0.213 -1.024 0.00 0.00 +0.170 HD ATOM 34 C LIG 1 -3.806 -0.656 -0.972 0.00 0.00 +0.257 A ATOM 35 O LIG 1 -3.886 -0.994 -2.147 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -4.972 -0.618 -0.076 0.00 0.00 +0.064 A ATOM 37 C LIG 1 -6.309 -0.970 -0.639 0.00 0.00 +0.202 C ATOM 38 O LIG 1 -7.385 -0.587 0.234 0.00 0.00 -0.375 OA ATOM 39 C LIG 1 -7.130 -0.963 1.589 0.00 0.00 +0.166 C ATOM 40 C LIG 1 -5.941 -0.177 2.138 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -4.769 -0.232 1.193 0.00 0.00 +0.056 A ATOM 42 N LIG 1 -3.551 0.141 1.710 0.00 0.00 -0.237 NA ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8