REMARK Name = BDB036621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.611 -0.438 2.643 0.00 0.00 +0.142 A ATOM 2 C LIG 1 4.045 -0.793 1.335 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.174 -1.474 0.472 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.900 -1.754 0.955 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.442 -1.410 2.212 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.107 -1.893 2.231 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.211 -2.489 1.079 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.915 -2.403 0.280 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.312 -0.737 3.090 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.188 0.611 4.716 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.565 0.204 3.406 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.362 -0.422 0.952 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.888 -0.134 1.780 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.872 -0.226 -0.286 0.00 0.00 +0.119 A ATOM 15 N LIG 1 7.224 -0.046 -0.447 0.00 0.00 -0.264 N ATOM 16 H LIG 1 7.937 -0.063 0.271 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.608 0.152 -1.720 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.456 0.118 -2.389 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.346 -0.116 -1.554 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.364 0.307 -3.925 0.00 0.00 +0.040 C ATOM 21 C LIG 1 5.600 1.483 -4.479 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.098 1.456 -4.569 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.759 -1.747 3.306 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.524 -1.109 4.059 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.398 -2.094 3.243 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.518 -3.515 2.994 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.962 -1.514 4.449 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.005 -1.141 1.882 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.678 0.220 1.800 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.077 0.981 0.695 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -3.869 0.416 -0.313 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -4.237 -0.933 -0.193 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -3.799 -1.712 0.887 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.287 1.256 -1.502 0.00 0.00 +0.090 C ATOM 35 N LIG 1 -5.658 0.998 -1.981 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 -6.683 1.581 -1.123 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -5.710 1.550 -3.348 0.00 0.00 +0.121 C ATOM 38 C LIG 1 -4.271 1.538 -3.859 0.00 0.00 +0.182 C ATOM 39 F LIG 1 -3.859 2.827 -4.033 0.00 0.00 -0.244 F ATOM 40 C LIG 1 -3.455 0.926 -2.740 0.00 0.00 +0.062 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.908 0.821 2.765 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.696 1.727 3.546 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -4.264 -2.993 0.989 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.663 -3.848 0.015 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10