REMARK Name = BDB023799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.489 0.476 2.360 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.964 1.107 1.244 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.138 0.495 0.867 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.821 0.999 -0.310 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.144 2.060 -0.924 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.734 2.705 -2.086 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -3.703 2.902 -3.195 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -2.356 3.421 -2.682 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -2.369 3.740 -1.192 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -2.948 2.577 -0.417 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -5.875 0.525 -0.726 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -4.406 -0.544 1.807 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -2.333 2.137 0.641 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -3.354 -0.532 2.711 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -5.509 -1.491 1.891 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.130 -1.792 3.110 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -5.721 -1.209 4.248 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -7.187 -2.696 3.164 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -7.751 -2.975 4.350 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -7.662 -3.304 2.004 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -7.074 -2.994 0.770 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -5.977 -2.119 0.727 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -7.617 -3.589 -0.476 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -8.307 -4.602 -0.428 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -7.376 -2.941 -1.655 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -7.881 -3.284 -2.463 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.093 -1.967 -1.681 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -8.704 -4.187 2.125 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -8.845 -4.630 1.257 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 -1.249 0.804 3.050 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 -0.066 -0.333 1.207 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.979 -0.740 1.022 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.024 0.581 2.242 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.061 1.153 2.581 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.190 -0.643 -0.640 0.00 0.00 +0.126 A ATOM 36 N LIG 1 2.834 -1.512 -1.609 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 1.561 -1.960 -1.649 0.00 0.00 +0.235 A ATOM 38 F LIG 1 1.258 -2.813 -2.643 0.00 0.00 -0.182 F ATOM 39 C LIG 1 0.580 -1.595 -0.747 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 -1.029 -2.211 -0.895 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 0.932 -0.712 0.272 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.248 -0.238 0.312 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 5.602 -0.278 -2.852 0.00 0.00 +0.029 C ATOM 44 C LIG 1 5.497 -0.889 -1.453 0.00 0.00 +0.086 C ATOM 45 N LIG 1 4.490 -0.163 -0.647 0.00 0.00 -0.310 N ATOM 46 C LIG 1 4.991 0.764 0.377 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.348 1.385 -0.027 0.00 0.00 +0.104 C ATOM 48 N LIG 1 7.426 0.435 -0.389 0.00 0.00 -0.292 NA ATOM 49 C LIG 1 6.867 -0.899 -0.714 0.00 0.00 +0.107 C BRANCH 48 50 ATOM 50 C LIG 1 8.389 0.307 0.726 0.00 0.00 +0.108 C ATOM 51 C LIG 1 9.309 1.542 0.798 0.00 0.00 +0.181 C ATOM 52 O LIG 1 10.490 0.691 0.785 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 9.679 -0.404 0.275 0.00 0.00 +0.181 C ENDBRANCH 48 50 ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8