REMARK Name = BDB023718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.138 1.939 -0.787 0.00 0.00 +0.134 C ATOM 2 C LIG 1 2.364 2.050 -2.327 0.00 0.00 +0.265 C ATOM 3 O LIG 1 3.384 2.451 -2.872 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 1.205 1.687 -2.997 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 0.347 1.307 -2.089 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.804 1.330 -0.789 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.125 1.692 -0.117 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 2.063 3.338 -0.174 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.100 0.948 -2.451 0.00 0.00 +0.139 C ATOM 10 N LIG 1 -1.813 0.167 -1.427 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -2.156 0.723 -0.210 0.00 0.00 +0.224 C ATOM 12 O LIG 1 -1.737 1.843 0.106 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.375 -1.043 -2.010 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.374 -0.786 -3.514 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.125 0.060 -3.700 0.00 0.00 +0.062 C BRANCH 14 16 ATOM 16 O LIG 1 -2.291 -1.978 -4.273 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -3.158 -2.418 -4.235 0.00 0.00 +0.210 HD ENDBRANCH 14 16 BRANCH 11 18 ATOM 18 C LIG 1 -3.065 -0.092 0.740 0.00 0.00 +0.111 C BRANCH 18 19 ATOM 19 C LIG 1 -4.502 0.209 0.399 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.548 -0.683 0.249 0.00 0.00 +0.112 A ATOM 21 N LIG 1 -6.650 0.064 -0.057 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -7.991 -0.416 -0.287 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -6.395 1.381 -0.133 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 -5.097 1.473 0.160 0.00 0.00 +0.138 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -2.735 0.214 2.231 0.00 0.00 -0.001 C ATOM 26 C LIG 1 -1.288 -0.177 2.568 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.670 -0.526 3.199 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 5 9 BRANCH 1 31 ATOM 28 C LIG 1 5.089 -0.531 1.274 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.723 -0.792 1.421 0.00 0.00 +0.009 A ATOM 30 C LIG 1 2.773 -0.008 0.756 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.160 1.056 -0.077 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.538 1.316 -0.204 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.488 0.529 0.455 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 7.274 -2.514 -0.025 0.00 0.00 +0.067 C ATOM 35 C LIG 1 7.045 -2.212 1.415 0.00 0.00 +0.053 A ATOM 36 C LIG 1 6.087 -1.359 1.945 0.00 0.00 +0.042 A ATOM 37 S LIG 1 6.206 -1.348 3.660 0.00 0.00 -0.075 S ATOM 38 C LIG 1 7.508 -2.453 3.561 0.00 0.00 +0.156 A ATOM 39 N LIG 1 7.855 -2.837 2.353 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 1 31 TORSDOF 7