REMARK Name = BDB017015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.955 0.030 1.209 0.00 0.00 +0.107 A ATOM 2 N LIG 1 2.264 -0.036 2.404 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 1.117 -0.610 2.126 0.00 0.00 +0.200 A ATOM 4 N LIG 1 1.025 -0.910 0.800 0.00 0.00 -0.335 N ATOM 5 C LIG 1 2.190 -0.520 0.197 0.00 0.00 +0.117 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 6.367 0.907 -0.082 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.103 0.315 -0.018 0.00 0.00 +0.045 A ATOM 8 C LIG 1 4.290 0.608 1.069 0.00 0.00 +0.091 A ATOM 9 N LIG 1 4.688 1.446 2.060 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 5.913 2.001 1.974 0.00 0.00 +0.112 A ATOM 11 C LIG 1 6.784 1.767 0.931 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 8.412 1.116 -1.325 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 7.296 0.648 -1.204 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 6.782 -0.184 -2.126 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 7.496 -0.265 -2.794 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 -0.113 -1.532 0.149 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -1.174 -0.496 -0.242 0.00 0.00 +0.106 C BRANCH 17 18 ATOM 18 N LIG 1 -2.276 -1.074 -1.034 0.00 0.00 -0.294 NA BRANCH 18 19 ATOM 19 C LIG 1 -3.109 -2.023 -0.272 0.00 0.00 +0.057 C ATOM 20 C LIG 1 -3.996 -2.995 -1.006 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -2.769 -3.491 -0.306 0.00 0.00 +0.020 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 -3.060 -0.032 -1.731 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 -3.832 0.931 -0.850 0.00 0.00 -0.033 A ATOM 24 C LIG 1 -5.139 0.628 -0.436 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -5.850 1.511 0.379 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.261 2.705 0.785 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -6.137 3.792 1.791 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.967 3.026 0.381 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.256 2.143 -0.436 0.00 0.00 +0.006 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 9