REMARK Name = BDB000243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.281 0.647 0.732 0.00 0.00 +0.159 C ATOM 2 C LIG 1 0.498 -0.170 -0.325 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.381 -1.388 -0.218 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.000 0.524 -1.420 0.00 0.00 -0.275 N ATOM 5 C LIG 1 0.939 1.440 -2.061 0.00 0.00 +0.135 C ATOM 6 S LIG 1 0.750 1.235 -3.859 0.00 0.00 -0.130 S ATOM 7 C LIG 1 -0.157 -0.365 -3.714 0.00 0.00 +0.040 C ATOM 8 C LIG 1 0.850 -1.515 -3.645 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.063 -0.500 -4.940 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.723 2.871 -1.595 0.00 0.00 +0.034 C ATOM 11 C LIG 1 1.287 3.093 -0.189 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -0.914 -0.118 -2.400 0.00 0.00 +0.179 C ATOM 13 C LIG 1 0.789 2.103 0.869 0.00 0.00 +0.032 C ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 3.642 0.874 1.440 0.00 0.00 +0.230 C ATOM 15 N LIG 1 2.712 0.459 0.506 0.00 0.00 -0.303 N ATOM 16 H LIG 1 2.953 -0.383 -0.004 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 3.343 1.602 2.386 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 5.115 0.462 1.153 0.00 0.00 +0.137 C ATOM 19 C LIG 1 5.265 -1.027 0.856 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 7.252 1.272 1.992 0.00 0.00 +0.101 C ATOM 21 N LIG 1 5.928 0.784 2.347 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 5.432 1.514 2.874 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 12 23 ATOM 23 C LIG 1 -1.876 -1.238 -1.919 0.00 0.00 +0.240 C ATOM 24 N LIG 1 -2.481 -0.917 -0.709 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -2.083 -0.147 -0.188 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 -2.176 -2.192 -2.632 0.00 0.00 -0.273 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.391 -1.739 -0.054 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -3.930 -1.463 1.207 0.00 0.00 -0.218 N ATOM 29 N LIG 1 -4.559 -2.553 1.723 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 -4.598 -3.433 0.721 0.00 0.00 +0.062 A ATOM 31 C LIG 1 -5.282 -4.736 0.900 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -3.903 -2.968 -0.411 0.00 0.00 +0.068 A BRANCH 28 33 ATOM 33 C LIG 1 -3.894 -0.251 1.960 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.743 0.998 1.341 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -3.700 2.163 2.113 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.822 2.090 3.500 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.009 0.856 4.118 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.057 -0.311 3.353 0.00 0.00 +0.028 A ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 12 23 TORSDOF 6