REMARK Name = BDB008699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.145 -1.330 0.385 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.758 -1.464 0.404 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.151 -2.463 -0.336 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.201 -2.461 -0.176 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.463 -1.472 0.658 0.00 0.00 +0.148 A ATOM 6 N LIG 1 -0.810 -3.333 -1.115 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.131 -3.126 -1.108 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.300 -0.780 0.968 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.811 -2.180 -0.414 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.808 -1.115 1.110 0.00 0.00 +0.061 A ATOM 11 C LIG 1 3.181 -1.152 2.454 0.00 0.00 +0.128 A ATOM 12 C LIG 1 4.469 -0.797 2.834 0.00 0.00 +0.048 A ATOM 13 C LIG 1 5.397 -0.409 1.860 0.00 0.00 +0.027 A ATOM 14 C LIG 1 5.082 -0.383 0.489 0.00 0.00 +0.030 A ATOM 15 C LIG 1 3.767 -0.744 0.148 0.00 0.00 +0.038 A BRANCH 14 16 ATOM 16 N LIG 1 6.027 0.035 -0.462 0.00 0.00 -0.336 N ATOM 17 C LIG 1 5.624 0.103 -1.868 0.00 0.00 +0.129 C ATOM 18 C LIG 1 7.407 -0.406 -0.243 0.00 0.00 +0.129 C ENDBRANCH 14 16 BRANCH 11 19 ATOM 19 O LIG 1 2.273 -1.524 3.408 0.00 0.00 -0.506 OA ATOM 20 H LIG 1 2.761 -1.777 4.210 0.00 0.00 +0.292 HD ENDBRANCH 11 19 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.808 -0.398 1.166 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.503 -0.490 2.131 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -5.077 -1.404 1.463 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.260 -0.175 1.084 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.684 0.518 -0.223 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -6.082 1.199 -0.207 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.614 0.062 -1.091 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -5.163 -0.254 -1.485 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.940 -4.075 -1.955 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -2.513 -4.943 -2.699 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.278 -3.908 -1.830 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -4.650 -4.586 -2.429 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.246 0.505 1.649 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.550 1.651 0.712 0.00 0.00 -0.028 A ATOM 35 C LIG 1 1.799 2.286 0.746 0.00 0.00 +0.006 A ATOM 36 C LIG 1 2.094 3.328 -0.138 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.140 3.766 -1.067 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.110 3.131 -1.101 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.402 2.088 -0.220 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 1.470 4.873 -2.037 0.00 0.00 +0.417 C ATOM 41 F LIG 1 0.371 5.540 -2.486 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.111 4.418 -3.147 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.284 5.825 -1.500 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11