REMARK Name = BDB033372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.755 2.390 -1.471 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.919 3.176 -2.340 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.697 2.700 -1.531 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.206 3.698 -0.483 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.788 3.012 0.461 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.470 1.838 -0.121 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.756 2.040 -1.543 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.474 2.195 -2.379 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.647 1.602 -0.994 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.507 2.056 0.198 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.804 2.893 -0.665 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.132 4.200 -0.783 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.156 4.649 -0.041 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.892 3.925 0.812 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.558 2.625 0.891 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.271 0.711 0.244 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -3.656 -1.263 1.392 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.788 0.137 1.402 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.371 0.844 2.538 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.846 0.155 3.637 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.714 -1.230 3.595 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.192 -1.874 4.647 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.102 -1.951 2.476 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.316 -2.442 -0.035 0.00 0.00 -0.287 N ATOM 25 C LIG 1 -3.993 -2.025 0.178 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -3.071 -2.248 -0.602 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.629 -3.071 -1.374 0.00 0.00 +0.128 C ATOM 28 C LIG 1 -5.009 -2.402 -2.624 0.00 0.00 +0.184 C ATOM 29 O LIG 1 -6.271 -2.535 -3.341 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 -6.950 -2.691 -2.068 0.00 0.00 +0.184 C ENDBRANCH 24 27 BRANCH 24 32 ATOM 31 C LIG 1 -7.080 -3.870 1.063 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.294 -2.555 1.073 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -7.238 -1.357 1.146 0.00 0.00 +0.028 C ENDBRANCH 24 32 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.671 1.518 0.686 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.418 0.210 0.306 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.261 0.481 -0.830 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.214 -0.551 -1.078 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.290 -0.565 0.024 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.736 0.027 1.330 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.257 -0.312 1.492 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.768 -1.942 0.312 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 6.014 -2.604 0.499 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 7.833 -2.666 -0.759 0.00 0.00 +0.097 S ATOM 44 O LIG 1 7.963 -4.031 -0.308 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 7.400 -2.342 -2.096 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.236 -1.865 -0.434 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 9.851 -1.500 0.858 0.00 0.00 +0.112 C ATOM 48 C LIG 1 10.807 -0.548 0.114 0.00 0.00 +0.034 C ATOM 49 C LIG 1 9.851 -0.693 -1.086 0.00 0.00 +0.112 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 11