REMARK Name = BDB024126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.237 0.222 0.566 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.781 -0.679 -0.533 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -3.369 -1.912 -0.202 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.884 -2.745 -1.197 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.821 -2.358 -2.533 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.245 -1.137 -2.877 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.730 -0.301 -1.885 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 8 N LIG 1 0.176 -0.249 0.595 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -0.167 -1.123 0.974 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -0.783 0.686 0.223 0.00 0.00 +0.239 C ATOM 11 O LIG 1 -0.565 1.756 -0.345 0.00 0.00 -0.273 OA BRANCH 8 15 ATOM 12 C LIG 1 4.428 -0.117 0.236 0.00 0.00 +0.030 A ATOM 13 C LIG 1 3.736 -1.231 0.732 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.337 -1.252 0.842 0.00 0.00 +0.025 A ATOM 15 C LIG 1 1.574 -0.152 0.451 0.00 0.00 +0.034 A ATOM 16 C LIG 1 2.236 0.965 -0.044 0.00 0.00 +0.025 A ATOM 17 C LIG 1 3.637 0.976 -0.147 0.00 0.00 +0.025 A BRANCH 12 22 ATOM 18 C LIG 1 9.714 0.468 -1.044 0.00 0.00 +0.105 C ATOM 19 N LIG 1 8.804 -0.063 -0.033 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 7.944 -1.118 -0.612 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.609 -1.331 0.139 0.00 0.00 +0.120 C ATOM 22 N LIG 1 5.807 -0.097 0.129 0.00 0.00 -0.327 N ATOM 23 C LIG 1 6.556 1.169 0.049 0.00 0.00 +0.120 C ATOM 24 C LIG 1 7.995 1.004 0.594 0.00 0.00 +0.103 C ENDBRANCH 12 22 ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 1 25 ATOM 25 N LIG 1 -3.064 1.418 0.829 0.00 0.00 -0.302 NA ATOM 26 H LIG 1 -3.006 2.044 0.025 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.442 1.144 1.229 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -5.459 1.391 0.104 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -6.857 1.003 0.524 0.00 0.00 -0.046 A ATOM 30 C LIG 1 -7.660 1.899 1.242 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -8.946 1.529 1.644 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -9.430 0.260 1.332 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -11.013 -0.197 1.828 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -8.640 -0.642 0.622 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -7.355 -0.272 0.221 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8