REMARK Name = BDB064838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.172 -1.225 0.000 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -1.562 -2.300 0.665 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.241 -2.660 0.376 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.490 -1.939 -0.572 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.109 -0.883 -1.262 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.427 -0.525 -0.965 0.00 0.00 +0.012 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.448 1.253 0.150 0.00 0.00 +0.064 A ATOM 8 C LIG 1 -5.404 0.325 0.311 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -5.640 -0.817 1.072 0.00 0.00 +0.067 A ATOM 10 N LIG 1 -4.453 -1.505 1.037 0.00 0.00 -0.338 N ATOM 11 H LIG 1 -4.279 -2.390 1.487 0.00 0.00 +0.167 HD ATOM 12 C LIG 1 -3.551 -0.803 0.272 0.00 0.00 +0.139 A ATOM 13 C LIG 1 -6.862 -1.097 1.690 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -7.888 -0.162 1.519 0.00 0.00 +0.003 A ATOM 15 N LIG 1 -4.121 0.295 -0.188 0.00 0.00 -0.227 NA ATOM 16 C LIG 1 -7.690 0.996 0.763 0.00 0.00 +0.015 A BRANCH 7 20 ATOM 17 N LIG 1 -7.266 2.845 -1.470 0.00 0.00 -0.325 N ATOM 18 H LIG 1 -7.963 2.172 -1.758 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -7.059 3.605 -2.105 0.00 0.00 +0.145 HD ATOM 20 C LIG 1 -6.241 2.488 -0.632 0.00 0.00 +0.244 C ATOM 21 O LIG 1 -5.233 3.173 -0.549 0.00 0.00 -0.270 OA ENDBRANCH 7 20 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 C LIG 1 1.879 -2.357 -0.868 0.00 0.00 +0.247 C ATOM 23 N LIG 1 2.895 -1.407 -0.838 0.00 0.00 -0.295 N ATOM 24 C LIG 1 2.781 -0.069 -0.242 0.00 0.00 +0.127 C ATOM 25 C LIG 1 4.076 0.400 0.443 0.00 0.00 +0.127 C ATOM 26 N LIG 1 5.265 0.274 -0.408 0.00 0.00 -0.293 N ATOM 27 C LIG 1 6.449 0.997 -0.247 0.00 0.00 +0.266 C ATOM 28 O LIG 1 7.323 0.977 -1.117 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 5.164 -0.648 -1.542 0.00 0.00 +0.127 C ATOM 30 C LIG 1 4.235 -1.829 -1.248 0.00 0.00 +0.127 C ATOM 31 O LIG 1 2.076 -3.542 -1.128 0.00 0.00 -0.270 OA BRANCH 27 32 ATOM 32 C LIG 1 6.660 1.785 0.984 0.00 0.00 +0.134 A ATOM 33 N LIG 1 5.882 1.666 2.138 0.00 0.00 -0.228 NA ATOM 34 C LIG 1 6.336 2.474 3.066 0.00 0.00 +0.144 A ATOM 35 BR LIG 1 5.500 2.583 4.789 0.00 0.00 -0.021 Br ATOM 36 S LIG 1 7.695 3.417 2.662 0.00 0.00 -0.068 S ATOM 37 C LIG 1 7.703 2.693 1.109 0.00 0.00 +0.080 A ENDBRANCH 27 32 ENDBRANCH 4 22 TORSDOF 4