REMARK Name = BDB006518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.675 -0.238 3.134 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.724 0.388 2.172 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.897 0.502 0.757 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.771 1.148 0.245 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.622 1.408 -1.128 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.645 1.008 -1.992 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.790 0.374 -1.507 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.068 1.414 1.314 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.917 0.103 -0.135 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.504 0.968 2.490 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.149 1.120 3.823 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.843 -0.022 -2.482 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.131 -0.079 -1.998 0.00 0.00 -0.305 N ATOM 14 H LIG 1 5.336 0.284 -1.079 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.550 -0.250 -3.651 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.260 -0.402 -2.853 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.663 0.796 -3.718 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.394 -0.935 -1.994 0.00 0.00 -0.027 A ATOM 19 C LIG 1 8.242 -0.086 -1.261 0.00 0.00 +0.009 A ATOM 20 C LIG 1 9.268 -0.597 -0.448 0.00 0.00 -0.044 A ATOM 21 C LIG 1 9.429 -1.987 -0.367 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.587 -2.843 -1.075 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.575 -2.321 -1.879 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 10.169 0.355 0.320 0.00 0.00 +0.013 C ATOM 25 C LIG 1 11.633 0.211 -0.103 0.00 0.00 +0.012 C ATOM 26 C LIG 1 10.016 0.174 1.832 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -1.348 2.117 1.198 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.439 1.278 0.574 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -2.684 -0.040 0.983 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.728 -0.780 0.422 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.565 -0.218 -0.552 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -4.324 1.101 -0.957 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.280 1.843 -0.395 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -5.654 -1.002 -1.148 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -6.845 -1.338 -0.476 0.00 0.00 +0.113 A ATOM 36 C LIG 1 -7.803 -2.167 -1.087 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -7.602 -2.639 -2.383 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.444 -2.296 -3.071 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.481 -1.491 -2.458 0.00 0.00 +0.010 A BRANCH 35 40 ATOM 40 S LIG 1 -7.177 -0.728 1.164 0.00 0.00 +0.059 S ATOM 41 O LIG 1 -6.720 -1.752 2.079 0.00 0.00 -0.153 OA ATOM 42 O LIG 1 -6.757 0.649 1.282 0.00 0.00 -0.153 OA BRANCH 40 43 ATOM 43 N LIG 1 -8.857 -0.755 1.291 0.00 0.00 -0.185 NA ATOM 44 H LIG 1 -9.140 -1.305 2.103 0.00 0.00 +0.149 HD BRANCH 43 45 ATOM 45 C LIG 1 -9.742 0.372 0.911 0.00 0.00 +0.032 C ATOM 46 C LIG 1 -9.728 1.435 2.016 0.00 0.00 +0.029 C ATOM 47 C LIG 1 -11.162 -0.216 0.813 0.00 0.00 +0.029 C ATOM 48 C LIG 1 -9.385 0.986 -0.446 0.00 0.00 +0.029 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10