REMARK Name = BDB027284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.338 0.356 -1.240 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.051 0.497 -0.041 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.144 1.384 0.006 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.499 2.127 -1.119 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.812 2.009 -2.278 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.771 1.142 -2.312 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.634 3.074 -1.143 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.327 3.326 -2.345 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.397 4.216 -2.384 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.035 4.427 -3.544 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.802 4.878 -1.236 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.832 5.735 -1.273 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.140 4.661 -0.035 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.063 3.767 0.009 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.283 -0.688 -1.428 0.00 0.00 +0.092 C ATOM 16 C LIG 1 2.045 0.219 -1.145 0.00 0.00 +0.134 C ATOM 17 N LIG 1 0.764 -0.525 -1.311 0.00 0.00 -0.326 N ATOM 18 C LIG 1 0.765 -1.385 -2.512 0.00 0.00 +0.105 C ATOM 19 C LIG 1 1.745 -2.542 -2.296 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.907 -2.180 -1.361 0.00 0.00 +0.033 C BRANCH 15 21 ATOM 21 N LIG 1 3.797 -0.431 -2.812 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 4.180 0.520 -2.831 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.633 -1.008 -2.945 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.427 -0.365 -0.428 0.00 0.00 +0.158 C ATOM 25 O LIG 1 5.522 0.038 -0.840 0.00 0.00 -0.295 OA BRANCH 24 27 ATOM 26 C LIG 1 5.122 -1.658 1.582 0.00 0.00 +0.016 C ATOM 27 C LIG 1 4.169 -0.579 1.068 0.00 0.00 +0.057 C BRANCH 27 28 ATOM 28 C LIG 1 4.245 0.656 1.939 0.00 0.00 -0.001 C ATOM 29 C LIG 1 4.119 2.062 1.401 0.00 0.00 +0.004 C ATOM 30 C LIG 1 5.441 1.577 1.931 0.00 0.00 +0.004 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 31 ATOM 31 C LIG 1 -0.720 -0.316 1.185 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -1.540 -1.507 1.268 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -2.699 -1.642 1.981 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -3.083 -2.958 1.782 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -4.271 -3.369 2.411 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -4.939 -2.475 3.176 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -4.446 -1.222 3.276 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.169 -3.624 0.989 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -3.330 -0.710 2.716 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.260 -2.718 0.695 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -4.783 -4.655 2.304 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -5.398 -4.890 3.072 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -4.095 -5.342 2.017 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9