REMARK Name = BDB030679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.885 1.449 -1.168 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.244 0.312 -0.623 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.874 0.111 -0.806 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.123 1.042 -1.536 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.753 2.172 -2.078 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.124 2.373 -1.892 0.00 0.00 +0.027 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -6.502 1.812 1.276 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -6.136 2.827 0.186 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -7.013 2.557 -0.983 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -8.112 3.514 -1.070 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -6.248 2.508 -2.240 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -5.082 1.492 -2.192 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -4.275 1.602 -0.951 0.00 0.00 -0.326 N ATOM 14 C LIG 1 -4.605 2.773 -0.114 0.00 0.00 +0.123 C ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 N LIG 1 1.271 0.855 -1.733 0.00 0.00 -0.219 N ATOM 16 N LIG 1 2.013 1.738 -2.439 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 3.268 1.311 -2.462 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 3.342 0.135 -1.758 0.00 0.00 +0.167 A ATOM 19 C LIG 1 2.079 -0.168 -1.288 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 4.598 -0.594 -1.591 0.00 0.00 +0.266 C ATOM 21 N LIG 1 4.521 -1.739 -0.818 0.00 0.00 -0.310 N ATOM 22 H LIG 1 3.634 -2.022 -0.432 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 5.649 -0.212 -2.095 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 5.670 -2.585 -0.551 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 6.151 -2.459 0.892 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 6.870 -1.148 1.249 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 8.320 -1.197 1.025 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 9.035 -0.181 1.809 0.00 0.00 +0.112 C ATOM 29 C LIG 1 10.559 -0.328 1.630 0.00 0.00 +0.175 C ATOM 30 O LIG 1 11.000 -0.512 0.278 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.967 -0.254 -0.670 0.00 0.00 +0.175 C ATOM 32 C LIG 1 8.704 -1.096 -0.398 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 4 15 BRANCH 2 33 ATOM 33 N LIG 1 -3.080 -0.559 0.105 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.040 -0.215 0.136 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.750 -1.731 0.732 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.665 -2.298 0.745 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.916 -2.336 1.433 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.442 -1.828 2.695 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.511 -2.434 3.250 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -6.145 -3.604 2.592 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -7.122 -4.155 3.083 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.564 -4.015 1.419 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -5.990 -4.823 0.976 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.475 -3.406 0.846 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -3.754 -0.670 3.347 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -4.267 -0.392 4.575 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.884 0.467 2.617 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.429 -0.885 3.525 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 10