REMARK Name = BDB019138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 0.517 0.260 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.457 -0.776 0.121 0.00 0.00 +0.086 A ATOM 3 N LIG 1 0.920 -0.838 0.226 0.00 0.00 -0.270 N ATOM 4 C LIG 1 1.271 -2.161 0.189 0.00 0.00 +0.207 A ATOM 5 N LIG 1 0.232 -2.939 -0.013 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 1.732 0.299 0.378 0.00 0.00 +0.202 A ATOM 7 N LIG 1 1.189 1.481 0.497 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -0.849 -2.087 -0.090 0.00 0.00 +0.097 A ATOM 9 C LIG 1 -0.189 1.551 0.449 0.00 0.00 +0.125 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.238 1.311 0.319 0.00 0.00 +0.088 A ATOM 11 C LIG 1 -4.452 1.846 -0.705 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -3.077 1.600 -0.714 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.487 0.816 0.290 0.00 0.00 -0.014 A ATOM 14 C LIG 1 -3.293 0.286 1.309 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -4.669 0.524 1.321 0.00 0.00 +0.027 A BRANCH 10 17 ATOM 16 C LIG 1 -7.180 3.011 1.358 0.00 0.00 +0.200 C ATOM 17 S LIG 1 -6.993 1.589 0.315 0.00 0.00 -0.006 S ATOM 18 O LIG 1 -7.618 0.458 0.974 0.00 0.00 -0.170 OA ATOM 19 O LIG 1 -7.374 1.967 -1.033 0.00 0.00 -0.170 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 C LIG 1 -2.195 -2.578 -0.308 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.994 -2.073 -1.341 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -4.298 -2.542 -1.517 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -4.803 -3.531 -0.674 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.003 -4.061 0.338 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.701 -3.589 0.517 0.00 0.00 +0.010 A ENDBRANCH 8 20 BRANCH 6 26 ATOM 26 N LIG 1 3.104 0.186 0.422 0.00 0.00 -0.310 N ATOM 27 H LIG 1 3.469 1.067 0.780 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 3.822 -0.141 -0.806 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 5.289 -0.240 -0.515 0.00 0.00 +0.012 A ATOM 30 C LIG 1 6.131 0.869 -0.508 0.00 0.00 +0.005 A ATOM 31 C LIG 1 5.853 2.288 -0.835 0.00 0.00 +0.080 C ATOM 32 C LIG 1 7.146 2.921 -0.321 0.00 0.00 +0.234 C ATOM 33 O LIG 1 8.182 1.913 -0.287 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 7.486 0.733 -0.232 0.00 0.00 +0.124 A ATOM 35 C LIG 1 8.065 -0.488 0.051 0.00 0.00 +0.049 A ATOM 36 C LIG 1 7.236 -1.610 0.068 0.00 0.00 +0.042 A ATOM 37 C LIG 1 5.869 -1.478 -0.208 0.00 0.00 +0.129 A ATOM 38 F LIG 1 5.104 -2.579 -0.187 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 6