REMARK Name = BDB025543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 -0.287 -1.237 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.041 -0.409 -1.498 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.848 -1.038 -0.582 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.344 -1.534 0.436 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.400 0.271 -2.738 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.106 0.931 -3.231 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.991 0.088 -2.585 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.856 0.647 0.491 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.285 -0.269 0.488 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.678 0.824 -0.205 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.033 1.818 -0.075 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.259 1.562 1.546 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.437 1.339 2.820 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 14 C LIG 1 6.561 1.224 2.090 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.702 0.290 2.681 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.316 0.390 2.518 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.756 1.434 1.766 0.00 0.00 -0.027 A ATOM 18 C LIG 1 4.623 2.357 1.161 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.008 2.256 1.324 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 8.515 -1.232 1.305 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.870 0.061 1.948 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.009 1.105 2.262 0.00 0.00 +0.042 A ATOM 23 S LIG 1 8.901 2.388 2.982 0.00 0.00 -0.075 S ATOM 24 C LIG 1 10.333 1.465 2.825 0.00 0.00 +0.156 A ATOM 25 N LIG 1 10.201 0.278 2.279 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 0.005 0.885 -4.644 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.789 1.404 -4.893 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.360 -1.168 -0.796 0.00 0.00 +0.197 C BRANCH 28 29 ATOM 29 C LIG 1 -3.781 -2.017 -2.035 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -5.269 -2.440 -1.978 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -5.558 -3.528 -0.943 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.652 -4.741 -1.124 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -3.179 -4.349 -1.171 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -2.921 -3.283 -2.232 0.00 0.00 +0.006 C ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 N LIG 1 -3.983 0.143 -0.675 0.00 0.00 -0.239 N ATOM 36 N LIG 1 -4.605 0.737 -1.714 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 -5.067 1.907 -1.291 0.00 0.00 -0.134 NA ATOM 38 C LIG 1 -4.740 2.032 0.026 0.00 0.00 +0.086 A ATOM 39 C LIG 1 -4.056 0.920 0.448 0.00 0.00 +0.134 A BRANCH 38 40 ATOM 40 C LIG 1 -5.073 3.262 0.894 0.00 0.00 +0.041 C ATOM 41 C LIG 1 -6.483 3.791 0.896 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.944 3.097 2.113 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 9