REMARK Name = BDB020247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.729 0.715 -1.724 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.560 1.622 -1.595 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.642 1.311 -0.951 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.316 2.209 -0.421 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.009 3.003 -1.385 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.768 3.101 -0.050 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.818 2.071 0.091 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.744 2.153 1.131 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.465 1.212 1.451 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.529 0.716 -0.413 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.812 -0.702 -3.461 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 1.531 -0.628 -2.463 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.254 -1.709 -2.009 0.00 0.00 -0.309 N ATOM 14 H LIG 1 2.683 -1.701 -1.095 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 2.088 -3.026 -2.590 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.086 -3.775 -1.772 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.550 -4.524 -0.299 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.038 -5.090 -0.013 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.907 -4.722 -1.016 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.257 -3.964 -2.032 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.188 -0.141 -0.905 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.676 -0.105 -0.908 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.935 0.705 -0.334 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.242 0.113 -2.251 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.260 -1.172 -3.087 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.787 -0.918 -4.504 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -4.743 0.271 -4.600 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.561 0.438 -3.328 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -4.681 0.653 -2.093 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -0.685 -0.932 0.320 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -0.652 -0.233 1.704 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -2.025 0.074 2.321 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -2.784 -1.185 2.736 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -1.962 -2.040 3.696 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -0.573 -2.349 3.147 0.00 0.00 +0.000 C ATOM 36 C LIG 1 0.160 -1.081 2.708 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 3.741 3.398 1.747 0.00 0.00 -0.410 OA BRANCH 37 38 ATOM 38 C LIG 1 4.527 3.442 2.902 0.00 0.00 +0.147 A ATOM 39 C LIG 1 3.990 3.105 4.148 0.00 0.00 +0.060 A ATOM 40 BR LIG 1 2.194 2.531 4.340 0.00 0.00 -0.046 Br ATOM 41 C LIG 1 4.789 3.205 5.288 0.00 0.00 +0.019 A ATOM 42 C LIG 1 6.110 3.649 5.177 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.634 3.997 3.929 0.00 0.00 +0.004 A ATOM 44 C LIG 1 5.840 3.901 2.787 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10