REMARK Name = BDB011369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.121 -0.459 1.006 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.169 0.440 0.497 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.058 -0.022 0.878 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.487 0.371 0.729 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.125 -0.668 1.605 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.184 -1.596 2.118 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.340 -2.564 2.841 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.094 -1.137 1.649 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.449 -1.439 1.734 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.521 -0.674 1.910 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.138 -1.788 2.505 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.508 -1.788 2.796 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.223 -3.181 3.514 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.282 -0.674 2.499 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.595 -0.651 2.769 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.699 0.442 1.916 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.330 0.440 1.626 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.245 -0.681 -0.334 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.566 -0.336 0.822 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.377 0.132 1.833 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.713 0.280 1.722 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.253 -0.057 0.548 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.579 -0.550 -0.491 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.619 0.078 0.417 0.00 0.00 -0.327 N ATOM 25 H LIG 1 8.052 0.056 1.330 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.966 -0.569 -0.276 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 4.279 -1.552 -2.517 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.498 -1.187 -1.384 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -1.987 0.298 -0.707 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -1.923 -0.896 -1.449 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.392 -0.949 -2.765 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.936 0.190 -3.362 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.009 1.382 -2.637 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.539 1.436 -1.321 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.415 0.138 -4.712 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.801 0.104 -5.806 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.489 1.669 -0.234 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.791 2.906 0.332 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.268 1.534 -1.738 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7