REMARK Name = BDB011398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.354 -0.890 -0.577 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.330 0.065 -0.687 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.854 -0.607 -0.598 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.308 -0.301 -0.650 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.858 -1.683 -0.547 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.851 -2.676 -0.489 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.948 -3.890 -0.544 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.612 -1.948 -0.499 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.764 -2.149 -0.477 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.215 -1.976 -0.554 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.742 -3.106 0.317 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.075 -3.658 1.185 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.074 -3.422 0.156 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.408 -4.185 0.734 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.949 -2.694 -0.609 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.518 -1.624 -1.288 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.594 -0.671 -2.231 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.118 -1.264 -1.257 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.810 0.585 0.476 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.559 0.274 1.824 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.046 1.092 2.842 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -2.778 0.766 4.114 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.797 2.226 2.548 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -4.064 2.543 1.212 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.576 1.728 0.185 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -4.290 3.059 3.600 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -4.707 3.763 4.423 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.495 0.013 0.401 0.00 0.00 +0.228 A ATOM 29 C LIG 1 2.785 -0.591 -0.617 0.00 0.00 +0.078 A ATOM 30 C LIG 1 3.553 -0.920 -1.709 0.00 0.00 +0.129 A ATOM 31 N LIG 1 4.873 -0.659 -1.812 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.478 -0.053 -0.777 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.813 0.294 0.337 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 6.836 0.254 -0.874 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.501 0.453 0.404 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.557 -0.521 -1.871 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.623 0.901 2.573 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.799 0.358 1.547 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.540 1.492 -0.946 0.00 0.00 +0.081 C ATOM 40 C LIG 1 -0.228 1.996 -2.169 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.278 2.364 0.281 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7