REMARK Name = BDB052469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.843 2.398 -0.945 0.00 0.00 +0.077 A ATOM 2 C LIG 1 0.474 2.279 -1.204 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.278 3.250 -1.840 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -1.584 2.871 -1.953 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.666 1.668 -1.407 0.00 0.00 +0.141 A ATOM 6 N LIG 1 0.239 4.417 -2.280 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.565 4.548 -2.043 0.00 0.00 +0.135 A ATOM 8 N LIG 1 -0.430 1.285 -0.939 0.00 0.00 -0.335 N ATOM 9 H LIG 1 -0.202 0.423 -0.469 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 2.386 3.613 -1.407 0.00 0.00 +0.082 A ATOM 11 CL LIG 1 4.057 4.015 -1.223 0.00 0.00 -0.080 Cl ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.801 0.011 1.086 0.00 0.00 -0.291 NA ATOM 13 C LIG 1 3.525 0.408 1.733 0.00 0.00 +0.104 C ATOM 14 C LIG 1 2.860 1.657 1.112 0.00 0.00 +0.120 C ATOM 15 N LIG 1 2.494 1.360 -0.287 0.00 0.00 -0.325 N ATOM 16 C LIG 1 3.527 0.641 -1.068 0.00 0.00 +0.120 C ATOM 17 C LIG 1 4.872 0.515 -0.311 0.00 0.00 +0.104 C BRANCH 12 18 ATOM 18 C LIG 1 4.959 -1.463 1.151 0.00 0.00 +0.181 C BRANCH 18 20 ATOM 19 O LIG 1 6.670 -2.990 0.434 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.416 -1.889 0.911 0.00 0.00 +0.233 C ATOM 21 N LIG 1 7.308 -0.932 1.335 0.00 0.00 -0.264 N ATOM 22 H LIG 1 6.914 -0.050 1.645 0.00 0.00 +0.157 HD BRANCH 21 23 ATOM 23 C LIG 1 8.673 -0.973 1.296 0.00 0.00 +0.164 A ATOM 24 S LIG 1 9.544 -2.342 0.775 0.00 0.00 -0.061 S ATOM 25 C LIG 1 11.013 -1.510 1.066 0.00 0.00 +0.068 A ATOM 26 C LIG 1 10.736 -0.247 1.542 0.00 0.00 +0.120 A ATOM 27 N LIG 1 9.395 0.056 1.675 0.00 0.00 -0.233 NA ENDBRANCH 21 23 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 C LIG 1 -2.885 0.857 -1.296 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -2.870 -0.479 -0.869 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -4.058 -1.216 -0.777 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.287 -0.635 -1.108 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -5.305 0.696 -1.543 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.119 1.430 -1.635 0.00 0.00 +0.012 A BRANCH 31 34 ATOM 34 C LIG 1 -6.572 -1.435 -1.026 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -7.593 -0.812 -0.169 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -8.897 -1.496 -0.302 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -8.962 -2.864 0.400 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -8.613 -2.759 1.785 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -7.311 -2.181 1.943 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -7.221 -0.804 1.263 0.00 0.00 +0.113 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 5 28 TORSDOF 7