REMARK Name = BDB059515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.847 -0.106 3.197 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.198 0.610 2.434 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.613 1.898 2.155 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.232 2.369 1.347 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.010 0.186 1.736 0.00 0.00 +0.074 A ATOM 6 S LIG 1 1.434 -1.480 1.746 0.00 0.00 -0.088 S ATOM 7 C LIG 1 2.814 -1.203 0.803 0.00 0.00 -0.003 A ATOM 8 C LIG 1 3.751 -2.295 0.401 0.00 0.00 +0.062 C ATOM 9 C LIG 1 4.625 -1.802 -0.762 0.00 0.00 +0.113 C ATOM 10 N LIG 1 5.149 -0.443 -0.519 0.00 0.00 -0.293 N ATOM 11 C LIG 1 4.147 0.617 -0.349 0.00 0.00 +0.144 C ATOM 12 C LIG 1 6.396 -0.024 -0.983 0.00 0.00 +0.247 C ATOM 13 O LIG 1 6.643 1.139 -1.296 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.995 0.126 0.479 0.00 0.00 -0.019 A ATOM 15 C LIG 1 1.942 0.927 1.025 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 7.496 -1.012 -1.075 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.804 -1.840 0.012 0.00 0.00 +0.014 A ATOM 18 C LIG 1 8.864 -2.744 -0.085 0.00 0.00 +0.021 A ATOM 19 C LIG 1 9.620 -2.803 -1.256 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 10.925 -3.918 -1.372 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 9.331 -1.962 -2.332 0.00 0.00 +0.021 A ATOM 22 C LIG 1 8.271 -1.057 -2.239 0.00 0.00 +0.014 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -1.876 2.425 2.643 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.018 2.278 1.627 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -2.623 2.883 0.383 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -3.231 2.492 -0.279 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.435 0.814 1.366 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.447 0.721 0.283 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.769 1.208 0.738 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.887 0.957 -0.254 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.762 -0.024 -1.252 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.821 -0.255 -2.140 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.009 0.465 -2.021 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.146 1.422 -1.019 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.467 -0.779 -1.404 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -8.092 1.666 -0.138 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.581 -0.682 -0.156 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7