REMARK Name = BDB040976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.672 -0.385 2.172 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.375 0.147 1.075 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.149 1.399 0.535 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.320 1.685 -0.207 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.148 0.635 -0.233 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.721 2.950 -0.874 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.027 2.223 0.940 0.00 0.00 +0.083 C ATOM 8 C LIG 1 1.091 1.328 1.618 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.462 -0.370 0.375 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.424 0.382 2.638 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.902 0.246 3.767 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.535 2.993 -0.270 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.746 2.396 -1.530 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.242 3.141 -2.602 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.538 4.485 -2.422 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.014 5.199 -3.451 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.352 5.098 -1.191 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.856 4.355 -0.118 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -2.835 -1.718 0.124 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -1.893 -2.751 0.207 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -2.272 -4.066 -0.069 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.584 -4.354 -0.442 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.518 -3.325 -0.558 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.144 -2.008 -0.287 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.854 0.472 0.711 0.00 0.00 -0.298 N ATOM 26 H LIG 1 1.421 -0.355 0.310 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.145 0.737 0.332 0.00 0.00 +0.264 C ATOM 28 O LIG 1 3.800 1.693 0.727 0.00 0.00 -0.268 OA BRANCH 27 29 ATOM 29 C LIG 1 3.656 -0.255 -0.619 0.00 0.00 +0.133 A ATOM 30 N LIG 1 2.863 -1.329 -1.043 0.00 0.00 -0.231 NA ATOM 31 C LIG 1 3.536 -2.090 -1.894 0.00 0.00 +0.182 A ATOM 32 S LIG 1 5.139 -1.544 -2.236 0.00 0.00 -0.071 S ATOM 33 C LIG 1 4.920 -0.222 -1.173 0.00 0.00 +0.080 A BRANCH 31 34 ATOM 34 C LIG 1 3.033 -3.341 -2.563 0.00 0.00 +0.441 C ATOM 35 F LIG 1 3.832 -4.415 -2.321 0.00 0.00 -0.164 F ATOM 36 F LIG 1 1.787 -3.688 -2.140 0.00 0.00 -0.164 F ATOM 37 F LIG 1 2.957 -3.206 -3.915 0.00 0.00 -0.164 F ENDBRANCH 31 34 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 38 C LIG 1 -0.380 -2.534 3.423 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.266 -1.329 3.127 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6