REMARK Name = BDB039643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.367 0.082 -1.011 0.00 0.00 +0.129 A ATOM 2 N LIG 1 5.980 -0.266 0.243 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 4.719 -0.732 0.367 0.00 0.00 +0.237 A ATOM 4 O LIG 1 4.392 -1.069 1.661 0.00 0.00 -0.473 OA ATOM 5 C LIG 1 3.394 -2.088 1.670 0.00 0.00 +0.254 C ATOM 6 C LIG 1 2.136 -1.663 0.906 0.00 0.00 +0.125 C ATOM 7 N LIG 1 2.462 -1.304 -0.501 0.00 0.00 -0.317 N ATOM 8 C LIG 1 1.428 -0.479 -1.178 0.00 0.00 +0.121 C ATOM 9 C LIG 1 0.062 -0.577 -0.461 0.00 0.00 +0.103 C ATOM 10 N LIG 1 0.102 -0.120 0.952 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 1.387 -0.495 1.601 0.00 0.00 +0.110 C ATOM 12 C LIG 1 3.783 -0.839 -0.686 0.00 0.00 +0.093 A ATOM 13 C LIG 1 4.250 -0.481 -1.958 0.00 0.00 +0.031 A ATOM 14 C LIG 1 5.551 -0.011 -2.129 0.00 0.00 +0.035 A ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 9.799 1.174 0.130 0.00 0.00 +0.128 C ATOM 16 N LIG 1 8.486 0.600 0.027 0.00 0.00 -0.313 N ATOM 17 H LIG 1 7.964 0.350 0.865 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 7.769 0.594 -1.150 0.00 0.00 +0.262 C ATOM 19 O LIG 1 8.208 0.978 -2.228 0.00 0.00 -0.269 OA ENDBRANCH 1 18 BRANCH 10 20 ATOM 20 C LIG 1 -1.052 -0.624 1.714 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -2.372 -0.061 1.238 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.400 -0.914 0.821 0.00 0.00 +0.153 A ATOM 23 F LIG 1 -3.212 -2.243 0.830 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -4.624 -0.405 0.390 0.00 0.00 +0.104 A ATOM 25 N LIG 1 -5.649 -1.273 -0.030 0.00 0.00 -0.317 N ATOM 26 H LIG 1 -5.494 -2.275 -0.017 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -6.884 -0.847 -0.470 0.00 0.00 +0.275 A ATOM 28 C LIG 1 -7.069 0.578 -0.474 0.00 0.00 +0.135 A ATOM 29 N LIG 1 -6.074 1.426 -0.065 0.00 0.00 -0.225 N ATOM 30 N LIG 1 -6.423 2.727 -0.137 0.00 0.00 -0.174 NA ATOM 31 C LIG 1 -7.674 2.693 -0.603 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -8.139 1.378 -0.836 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.464 0.958 -1.347 0.00 0.00 +0.048 C ATOM 34 O LIG 1 -7.733 -1.659 -0.822 0.00 0.00 -0.266 OA ATOM 35 C LIG 1 -4.821 0.977 0.380 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -3.817 1.854 0.793 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -2.595 1.329 1.223 0.00 0.00 +0.010 A ENDBRANCH 20 21 ENDBRANCH 10 20 TORSDOF 3