REMARK Name = BDB032094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.396 0.584 -1.368 0.00 0.00 +0.035 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.782 0.897 -1.875 0.00 0.00 -0.047 A ATOM 3 C LIG 1 2.899 0.249 -1.321 0.00 0.00 +0.012 A ATOM 4 C LIG 1 4.207 0.536 -1.751 0.00 0.00 -0.018 A ATOM 5 C LIG 1 4.369 1.496 -2.762 0.00 0.00 +0.008 A ATOM 6 C LIG 1 3.267 2.148 -3.320 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.979 1.853 -2.875 0.00 0.00 +0.003 A BRANCH 4 8 ATOM 8 C LIG 1 5.366 -0.145 -1.148 0.00 0.00 -0.017 A ATOM 9 C LIG 1 5.404 -1.542 -1.025 0.00 0.00 +0.016 A ATOM 10 C LIG 1 6.495 -2.201 -0.427 0.00 0.00 +0.005 A ATOM 11 C LIG 1 7.574 -1.449 0.070 0.00 0.00 +0.124 A ATOM 12 C LIG 1 7.548 -0.061 -0.051 0.00 0.00 +0.046 A ATOM 13 C LIG 1 6.459 0.580 -0.656 0.00 0.00 +0.012 A BRANCH 10 14 ATOM 14 C LIG 1 6.458 -3.708 -0.302 0.00 0.00 +0.159 C BRANCH 14 15 ATOM 15 C LIG 1 5.974 -4.185 1.048 0.00 0.00 +0.309 C ATOM 16 O LIG 1 4.946 -4.828 1.217 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 6.796 -3.865 2.075 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 7.548 -3.307 1.781 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 10 14 BRANCH 11 19 ATOM 19 O LIG 1 8.556 -2.181 0.683 0.00 0.00 -0.491 OA BRANCH 19 20 ATOM 20 C LIG 1 9.765 -1.544 1.109 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 9.736 -1.385 2.598 0.00 0.00 +0.027 C ATOM 22 C LIG 1 9.192 -0.141 3.253 0.00 0.00 +0.007 C ATOM 23 C LIG 1 10.670 -0.418 3.282 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 0.090 1.345 -0.074 0.00 0.00 +0.012 C BRANCH 24 25 ATOM 25 C LIG 1 -1.256 0.956 0.529 0.00 0.00 +0.077 C BRANCH 25 31 ATOM 26 N LIG 1 -2.870 2.645 -0.387 0.00 0.00 -0.280 N ATOM 27 C LIG 1 -3.964 2.610 -1.223 0.00 0.00 +0.347 A ATOM 28 O LIG 1 -4.712 3.535 -1.499 0.00 0.00 -0.245 OA ATOM 29 N LIG 1 -4.043 1.292 -1.667 0.00 0.00 -0.209 N ATOM 30 N LIG 1 -3.069 0.528 -1.067 0.00 0.00 -0.153 NA ATOM 31 C LIG 1 -2.420 1.378 -0.323 0.00 0.00 +0.134 A BRANCH 26 33 ATOM 32 C LIG 1 -1.758 4.830 -0.618 0.00 0.00 +0.027 C ATOM 33 C LIG 1 -2.440 3.840 0.315 0.00 0.00 +0.125 C ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 -5.130 0.727 -2.429 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 C LIG 1 -6.219 0.174 -1.541 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -7.271 0.986 -1.110 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -8.262 0.475 -0.265 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -8.234 -0.860 0.184 0.00 0.00 -0.042 A ATOM 39 C LIG 1 -7.163 -1.658 -0.249 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -6.169 -1.149 -1.094 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -9.337 -1.385 1.119 0.00 0.00 -0.013 C ATOM 42 C LIG 1 -9.169 -2.871 1.510 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -10.712 -1.248 0.430 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -9.342 -0.565 2.426 0.00 0.00 +0.015 C ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 25 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 15