REMARK Name = BDB042098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.300 -0.509 2.212 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.063 -0.257 2.097 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.641 0.979 1.563 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.175 0.918 1.424 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -2.625 -0.236 0.616 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -1.966 -1.492 1.075 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.005 -1.359 2.276 0.00 0.00 +0.123 C ATOM 8 O LIG 1 1.772 -1.615 2.458 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 9 N LIG 1 4.596 -0.164 -0.740 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.025 1.081 -0.316 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.967 1.734 -0.718 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 4.132 1.489 0.775 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.228 0.455 1.001 0.00 0.00 -0.006 A ATOM 14 C LIG 1 2.256 0.593 1.977 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.248 1.758 2.761 0.00 0.00 +0.013 A ATOM 16 C LIG 1 3.176 2.789 2.520 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.130 2.662 1.508 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.525 -0.693 0.097 0.00 0.00 +0.145 C BRANCH 9 25 ATOM 19 O LIG 1 8.860 0.333 -3.378 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 7.787 -0.052 -2.916 0.00 0.00 +0.219 C ATOM 21 N LIG 1 7.756 -0.952 -1.882 0.00 0.00 -0.255 N ATOM 22 H LIG 1 8.658 -1.198 -1.499 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 6.669 -1.404 -1.178 0.00 0.00 +0.240 C ATOM 24 O LIG 1 6.819 -2.052 -0.141 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 5.287 -1.013 -1.706 0.00 0.00 +0.163 C ATOM 26 C LIG 1 5.314 -0.488 -3.140 0.00 0.00 +0.041 C ATOM 27 C LIG 1 6.465 0.456 -3.437 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 14 BRANCH 5 28 ATOM 28 C LIG 1 -4.111 -0.367 0.584 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -4.610 -1.504 -0.323 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -4.003 -1.794 -1.559 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -4.499 -2.812 -2.379 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.611 -3.546 -1.975 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -6.225 -4.796 -2.985 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -6.231 -3.273 -0.758 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.736 -2.255 0.062 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.833 0.934 0.206 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.810 1.469 1.065 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -6.484 2.647 0.733 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -6.189 3.301 -0.461 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -7.018 4.753 -0.865 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -5.226 2.788 -1.327 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -4.552 1.610 -0.996 0.00 0.00 +0.007 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5