REMARK Name = BDB004823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.206 -1.256 -0.955 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.148 -0.999 -1.626 0.00 0.00 -0.030 C ATOM 3 C LIG 1 -1.251 -0.508 -0.812 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.450 -0.166 -1.317 0.00 0.00 +0.011 C ATOM 5 C LIG 1 -2.739 -0.288 -2.796 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.649 -0.978 -3.634 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.340 -1.210 -2.941 0.00 0.00 -0.021 C BRANCH 4 8 ATOM 8 N LIG 1 -3.422 0.314 -0.455 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -3.162 0.344 0.527 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.691 0.768 -0.777 0.00 0.00 +0.251 C ATOM 11 O LIG 1 -5.151 0.827 -1.914 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.554 1.224 0.354 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -5.128 1.238 1.686 0.00 0.00 +0.136 A ATOM 14 F LIG 1 -3.893 0.836 2.022 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -5.970 1.673 2.711 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -7.261 2.101 2.409 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -7.691 2.091 1.087 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -8.931 2.503 0.797 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -6.855 1.659 0.061 0.00 0.00 +0.054 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 1.643 0.028 -0.384 0.00 0.00 -0.322 N ATOM 21 H LIG 1 1.342 0.799 -0.976 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 3.026 0.191 -0.148 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.487 1.391 0.434 0.00 0.00 +0.041 A ATOM 24 C LIG 1 4.877 1.507 0.628 0.00 0.00 +0.088 A ATOM 25 C LIG 1 5.358 2.706 1.197 0.00 0.00 +0.063 A ATOM 26 C LIG 1 4.481 3.745 1.569 0.00 0.00 +0.015 A ATOM 27 C LIG 1 3.114 3.613 1.388 0.00 0.00 +0.002 A ATOM 28 N LIG 1 5.701 0.494 0.277 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 5.152 -0.609 -0.246 0.00 0.00 +0.223 A ATOM 30 C LIG 1 2.621 2.444 0.827 0.00 0.00 +0.013 A ATOM 31 N LIG 1 3.857 -0.807 -0.478 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 6.809 2.969 1.452 0.00 0.00 +0.244 C ATOM 33 O LIG 1 7.194 4.022 1.951 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 7.715 2.007 1.116 0.00 0.00 -0.325 N ATOM 35 H LIG 1 8.694 2.168 1.301 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.412 1.122 0.721 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 1.137 -2.345 0.132 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 0.712 -3.700 -0.424 0.00 0.00 +0.161 C BRANCH 38 40 ATOM 39 C LIG 1 0.363 -5.949 0.197 0.00 0.00 +0.193 C ATOM 40 O LIG 1 0.750 -4.655 0.639 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9