REMARK Name = BDB005799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.533 0.480 -0.740 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.607 -0.402 -0.722 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.670 0.388 -0.295 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.941 -0.154 -0.116 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -4.049 -1.502 -0.389 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -3.031 -2.295 -0.814 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.279 1.680 -0.105 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.794 -1.763 -0.999 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.998 1.742 -0.387 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.344 -2.183 -0.228 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.434 -3.490 -0.508 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.694 -4.091 -0.831 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.703 -3.849 -0.279 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.171 -4.967 -0.423 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.396 -2.742 0.147 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.456 -1.659 0.167 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.784 -2.686 -1.480 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.147 -3.589 -0.619 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.818 -4.459 -1.119 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.632 -5.549 -0.074 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.113 -4.413 -2.472 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.509 -3.569 -3.342 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.436 -2.744 -2.830 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.180 2.822 -0.357 0.00 0.00 -0.285 N ATOM 25 H LIG 1 0.786 2.741 -0.636 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -0.488 4.148 0.031 0.00 0.00 +0.034 A ATOM 27 C LIG 1 0.531 5.115 -0.043 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.304 6.446 0.323 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.952 6.837 0.772 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.975 5.898 0.853 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.743 4.567 0.485 0.00 0.00 +0.023 A ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.846 0.138 -1.056 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 5.380 -0.874 1.956 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.394 0.080 1.281 0.00 0.00 -0.014 C ATOM 35 C LIG 1 3.090 0.157 2.095 0.00 0.00 +0.003 C ATOM 36 C LIG 1 1.917 0.582 1.218 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.622 -0.470 0.131 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.906 -1.178 -0.353 0.00 0.00 +0.005 C ATOM 39 C LIG 1 4.148 -0.309 -0.188 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6