REMARK Name = BDB022782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.523 -1.111 0.046 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.448 -0.977 -1.375 0.00 0.00 +0.177 A ATOM 3 N LIG 1 0.596 -1.674 -1.875 0.00 0.00 -0.166 NA ATOM 4 N LIG 1 1.213 -2.180 -0.791 0.00 0.00 -0.266 N ATOM 5 C LIG 1 0.579 -1.879 0.375 0.00 0.00 +0.122 A ENDROOT BRANCH 1 8 ATOM 6 N LIG 1 -2.728 -0.305 0.538 0.00 0.00 -0.307 N ATOM 7 H LIG 1 -3.038 -0.806 -0.291 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -1.460 -0.559 1.011 0.00 0.00 +0.248 C ATOM 9 O LIG 1 -1.151 -0.371 2.183 0.00 0.00 -0.270 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.752 0.129 1.465 0.00 0.00 +0.145 C BRANCH 10 14 ATOM 11 C LIG 1 -6.662 0.012 -1.008 0.00 0.00 +0.156 A ATOM 12 C LIG 1 -5.524 -0.296 -0.254 0.00 0.00 +0.171 A ATOM 13 F LIG 1 -4.821 -1.395 -0.583 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -5.067 0.499 0.821 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -5.875 1.594 1.202 0.00 0.00 +0.076 A ATOM 16 C LIG 1 -7.000 1.927 0.414 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -7.387 1.148 -0.680 0.00 0.00 +0.050 A BRANCH 15 18 ATOM 18 N LIG 1 -5.662 2.386 2.368 0.00 0.00 -0.200 N ATOM 19 N LIG 1 -6.253 3.598 2.518 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -5.869 4.057 3.699 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -5.084 3.146 4.346 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 -4.986 2.119 3.533 0.00 0.00 +0.250 A ENDBRANCH 15 18 BRANCH 11 24 ATOM 23 C LIG 1 -8.076 -0.552 -2.841 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -6.950 -0.855 -2.026 0.00 0.00 -0.492 OA ENDBRANCH 11 24 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 1 8 BRANCH 2 25 ATOM 25 C LIG 1 -1.365 -0.164 -2.247 0.00 0.00 +0.437 C ATOM 26 F LIG 1 -1.411 1.138 -1.857 0.00 0.00 -0.164 F ATOM 27 F LIG 1 -2.644 -0.630 -2.178 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -1.022 -0.165 -3.562 0.00 0.00 -0.164 F ENDBRANCH 2 25 BRANCH 4 29 ATOM 29 C LIG 1 2.414 -2.993 -0.946 0.00 0.00 +0.180 C BRANCH 29 30 ATOM 30 C LIG 1 3.656 -2.181 -0.735 0.00 0.00 -0.008 A ATOM 31 C LIG 1 4.413 -2.304 0.419 0.00 0.00 +0.118 A ATOM 32 N LIG 1 5.541 -1.601 0.670 0.00 0.00 -0.240 NA ATOM 33 C LIG 1 5.969 -0.702 -0.244 0.00 0.00 +0.121 A ATOM 34 C LIG 1 5.266 -0.529 -1.435 0.00 0.00 +0.044 A ATOM 35 C LIG 1 4.106 -1.264 -1.682 0.00 0.00 +0.010 A BRANCH 33 36 ATOM 36 N LIG 1 7.127 -0.003 0.018 0.00 0.00 -0.315 N ATOM 37 C LIG 1 7.780 -0.183 1.310 0.00 0.00 +0.106 C ATOM 38 C LIG 1 8.899 0.853 1.272 0.00 0.00 +0.020 C ATOM 39 C LIG 1 8.249 2.011 0.532 0.00 0.00 +0.020 C ATOM 40 C LIG 1 7.385 1.326 -0.528 0.00 0.00 +0.106 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9