REMARK Name = BDB062710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.522 -0.034 2.278 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.286 -0.674 2.272 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.096 -1.786 2.754 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.859 0.069 1.664 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.051 -0.627 1.417 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.167 0.033 0.889 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -3.070 1.405 0.618 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.881 2.112 0.858 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.753 1.441 1.364 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.554 2.139 1.639 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.720 1.170 1.485 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.864 3.529 0.556 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -1.913 4.213 -0.693 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -1.903 5.550 -0.501 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -1.860 5.698 0.835 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -1.847 7.026 1.401 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -1.840 4.518 1.514 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -1.966 3.576 -2.055 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -1.895 4.470 -3.079 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -0.944 2.696 -2.242 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -3.119 2.873 -2.238 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 2.700 -0.778 2.711 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 3.713 -3.027 -0.204 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.906 -2.427 -0.617 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.391 -1.298 0.050 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.677 -0.773 1.131 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.480 -1.362 1.558 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.008 -2.491 0.877 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 3.785 -4.710 -1.888 0.00 0.00 +0.277 C ATOM 30 O LIG 1 3.131 -4.130 -0.768 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 6.538 -0.615 -0.253 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.319 -1.109 -1.334 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -4.441 -0.722 0.583 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.383 -1.334 -0.727 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -4.065 -2.673 -0.990 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -3.794 -3.634 -0.182 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -3.827 -3.306 0.780 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.098 -2.765 -2.384 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -3.683 -3.944 -3.103 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -4.367 -1.523 -2.936 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.551 -0.656 -1.932 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8