REMARK Name = BDB060208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.944 -2.309 0.761 0.00 0.00 -0.192 N ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 -2.896 0.424 1.492 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.906 0.105 0.533 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.722 0.650 -0.728 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -0.668 0.192 -1.524 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.203 -0.799 -1.052 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.032 -1.339 0.226 0.00 0.00 +0.057 A ATOM 8 C LIG 1 -1.015 -0.869 1.004 0.00 0.00 -0.002 A ATOM 9 C LIG 1 -1.446 -1.310 2.364 0.00 0.00 +0.058 C ATOM 10 C LIG 1 -2.418 -0.182 2.747 0.00 0.00 +0.116 C BRANCH 2 13 ATOM 11 C LIG 1 -5.903 2.236 0.223 0.00 0.00 +0.122 A ATOM 12 C LIG 1 -4.774 1.407 0.283 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -4.014 1.256 1.454 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -4.450 1.960 2.585 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.573 2.793 2.542 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -6.297 2.935 1.360 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 -7.699 3.063 -1.098 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -6.525 2.268 -0.996 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 2 13 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 S LIG 1 2.284 -1.717 1.619 0.00 0.00 +0.075 S ATOM 20 O LIG 1 2.988 -2.894 2.102 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 1.861 -0.688 2.545 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.303 -0.943 0.385 0.00 0.00 +0.109 A ATOM 23 C LIG 1 3.154 0.422 0.128 0.00 0.00 +0.030 A ATOM 24 C LIG 1 3.969 1.039 -0.825 0.00 0.00 +0.025 A ATOM 25 C LIG 1 4.945 0.307 -1.515 0.00 0.00 +0.033 A ATOM 26 C LIG 1 5.104 -1.051 -1.222 0.00 0.00 +0.025 A ATOM 27 C LIG 1 4.294 -1.676 -0.268 0.00 0.00 +0.030 A BRANCH 25 28 ATOM 28 N LIG 1 5.722 1.005 -2.462 0.00 0.00 -0.286 N ATOM 29 H LIG 1 5.524 1.993 -2.556 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 6.700 0.487 -3.292 0.00 0.00 +0.214 C ATOM 31 O LIG 1 7.040 -0.687 -3.383 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 7.333 1.542 -4.166 0.00 0.00 +0.109 C ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 1.129 -3.562 -0.010 0.00 0.00 +0.251 C BRANCH 33 34 ATOM 34 C LIG 1 0.734 -4.782 0.799 0.00 0.00 +0.324 C ATOM 35 O LIG 1 -0.135 -5.568 0.441 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 1.435 -4.980 1.938 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 2.125 -4.298 2.129 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9