REMARK Name = BDB029056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.371 1.240 2.022 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.985 2.045 1.099 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.115 1.402 0.646 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.940 2.078 -0.337 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.416 3.317 -0.729 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.232 3.817 -0.201 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.162 4.089 -1.700 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.995 1.617 -0.764 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.179 0.139 1.293 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.489 3.236 0.695 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.090 0.074 2.152 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.106 -0.961 1.107 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.322 -1.480 -0.180 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.215 -2.543 -0.401 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.898 -3.080 0.695 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.675 -2.562 1.974 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -7.337 -3.093 3.013 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.787 -1.515 2.192 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.361 -3.023 -1.806 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.643 -2.603 -2.708 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.325 -3.953 -2.067 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.881 -4.355 -1.319 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.413 -4.305 -3.009 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.791 -4.117 0.563 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.140 -4.306 1.458 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.147 1.579 2.736 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.073 1.225 0.619 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.804 1.516 0.190 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.147 1.262 1.999 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.185 1.109 2.651 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.350 0.250 -0.928 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.009 0.247 -2.239 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.741 0.573 -2.585 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.758 0.910 -1.676 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.823 1.319 -2.240 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.088 0.905 -0.317 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.401 0.581 0.045 0.00 0.00 +0.068 A BRANCH 31 44 ATOM 38 C LIG 1 9.553 -0.874 0.447 0.00 0.00 +0.104 C ATOM 39 N LIG 1 8.575 0.181 0.179 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 7.443 0.138 1.122 0.00 0.00 +0.089 C ATOM 41 C LIG 1 6.498 -0.936 0.582 0.00 0.00 +0.026 C ATOM 42 C LIG 1 6.800 -0.997 -0.920 0.00 0.00 +0.026 C ATOM 43 C LIG 1 5.497 -0.637 -1.635 0.00 0.00 +0.111 C ATOM 44 N LIG 1 4.667 -0.030 -0.595 0.00 0.00 -0.315 N ATOM 45 C LIG 1 5.019 -0.583 0.710 0.00 0.00 +0.111 C ATOM 46 C LIG 1 7.926 0.017 -1.134 0.00 0.00 +0.089 C ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7