REMARK Name = BDB011967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 0.509 -0.017 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.508 0.025 0.859 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.098 0.858 1.566 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.845 -1.328 0.852 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.211 -2.408 0.093 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.092 -2.419 -0.494 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.516 -3.605 -1.158 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.285 -4.731 -1.308 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.553 -4.719 -0.778 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.095 -1.379 -0.401 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.086 -1.234 -1.402 0.00 0.00 +0.251 C ATOM 12 O LIG 1 1.994 -1.651 -2.555 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.994 -3.586 -0.093 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.845 -0.246 0.471 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.361 -0.568 -1.030 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.925 0.364 -1.900 0.00 0.00 +0.013 A ATOM 17 C LIG 1 5.136 0.978 -1.570 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.814 0.667 -0.373 0.00 0.00 -0.017 A ATOM 19 C LIG 1 5.243 -0.298 0.474 0.00 0.00 +0.007 A ATOM 20 C LIG 1 4.030 -0.915 0.148 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 C LIG 1 7.140 1.363 -0.062 0.00 0.00 +0.085 C ATOM 22 C LIG 1 7.597 1.253 1.399 0.00 0.00 +0.046 C ATOM 23 C LIG 1 8.249 0.837 -0.980 0.00 0.00 +0.046 C BRANCH 21 24 ATOM 24 O LIG 1 6.997 2.767 -0.318 0.00 0.00 -0.385 OA ATOM 25 H LIG 1 6.093 3.016 -0.058 0.00 0.00 +0.211 HD ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 27 ATOM 26 C LIG 1 0.494 2.737 -0.679 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -0.260 1.961 0.165 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -0.972 2.381 0.757 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 1.249 2.240 -1.515 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 0.409 4.266 -0.437 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -1.027 4.776 -0.505 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 1.996 6.043 -0.930 0.00 0.00 +0.101 C ATOM 33 N LIG 1 1.201 4.956 -1.480 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 1.825 4.262 -1.909 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 4 35 ATOM 35 C LIG 1 -3.023 -1.636 1.683 0.00 0.00 +0.153 C BRANCH 35 36 ATOM 36 C LIG 1 -4.424 -1.577 1.057 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -5.530 -2.031 1.861 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -6.840 -2.012 1.314 0.00 0.00 -0.016 A ATOM 39 C LIG 1 -7.941 -2.458 2.065 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -7.771 -2.924 3.364 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -6.509 -2.948 3.934 0.00 0.00 +0.016 A ATOM 42 BR LIG 1 -9.265 -3.520 4.356 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 -7.045 -1.537 0.018 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -5.981 -1.080 -0.751 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -5.408 -2.506 3.192 0.00 0.00 +0.010 A ATOM 46 C LIG 1 -4.676 -1.104 -0.253 0.00 0.00 +0.125 A BRANCH 46 47 ATOM 47 O LIG 1 -3.622 -0.634 -0.990 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 -3.732 -0.707 -2.409 0.00 0.00 +0.277 C ENDBRANCH 46 47 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9