REMARK Name = BDB045963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.986 -2.486 -1.341 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -2.090 -1.896 -0.718 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -3.384 -2.446 -0.819 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -3.539 -3.611 -1.574 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.448 -4.209 -2.208 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.178 -3.648 -2.093 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.772 -0.897 -0.527 0.00 0.00 +0.248 C ATOM 8 N LIG 1 0.329 -1.974 -1.273 0.00 0.00 -0.281 N ATOM 9 H LIG 1 1.028 -2.505 -1.775 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 0.119 -0.229 0.265 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 4.948 0.073 -0.936 0.00 0.00 +0.034 A ATOM 12 C LIG 1 4.284 0.226 0.288 0.00 0.00 +0.024 A ATOM 13 C LIG 1 2.927 -0.090 0.408 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.217 -0.571 -0.696 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.868 -0.703 -1.927 0.00 0.00 +0.015 A ATOM 16 C LIG 1 4.228 -0.385 -2.042 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 7.180 0.279 -2.037 0.00 0.00 +0.241 C ATOM 18 N LIG 1 6.315 0.412 -0.974 0.00 0.00 -0.282 N ATOM 19 H LIG 1 6.713 0.742 -0.105 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 6.950 -0.224 -3.129 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 8.852 1.841 -1.022 0.00 0.00 -0.007 C ATOM 22 C LIG 1 8.562 0.749 -1.749 0.00 0.00 +0.064 C BRANCH 21 23 ATOM 23 C LIG 1 10.254 2.328 -0.784 0.00 0.00 +0.111 C BRANCH 23 25 ATOM 24 C LIG 1 9.947 3.304 1.438 0.00 0.00 +0.104 C ATOM 25 N LIG 1 10.683 2.351 0.615 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 10.722 1.026 1.225 0.00 0.00 +0.104 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 N LIG 1 -4.436 -1.792 -0.168 0.00 0.00 -0.284 N ATOM 28 H LIG 1 -4.197 -0.961 0.357 0.00 0.00 +0.155 HD BRANCH 27 29 ATOM 29 C LIG 1 -5.799 -2.033 -0.037 0.00 0.00 +0.220 A ATOM 30 N LIG 1 -6.465 -1.129 0.695 0.00 0.00 -0.213 NA ATOM 31 C LIG 1 -7.800 -1.305 0.868 0.00 0.00 +0.096 A ATOM 32 C LIG 1 -8.496 -2.360 0.315 0.00 0.00 +0.085 A ATOM 33 CL LIG 1 -10.189 -2.621 0.447 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -7.726 -3.230 -0.418 0.00 0.00 +0.136 A ATOM 35 N LIG 1 -6.396 -3.092 -0.604 0.00 0.00 -0.221 NA BRANCH 31 36 ATOM 36 C LIG 1 -8.428 -0.267 1.673 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -8.404 1.151 1.485 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -9.131 1.720 2.532 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -9.325 3.102 2.657 0.00 0.00 +0.026 A ATOM 40 C LIG 1 -8.757 3.927 1.681 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -8.023 3.391 0.626 0.00 0.00 +0.001 A ATOM 42 N LIG 1 -9.558 0.689 3.337 0.00 0.00 -0.360 N ATOM 43 H LIG 1 -10.098 0.810 4.183 0.00 0.00 +0.165 HD ATOM 44 C LIG 1 -7.840 2.008 0.516 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -9.128 -0.513 2.838 0.00 0.00 +0.093 A ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 9