REMARK Name = BDB001601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.237 0.350 -1.337 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -2.522 1.164 -1.111 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.231 2.678 -1.025 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -1.438 3.110 0.207 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.078 2.942 0.081 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.781 3.157 1.441 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.872 2.086 1.521 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.980 1.588 0.089 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.608 1.680 -0.424 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.192 0.549 -0.225 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.048 -0.247 0.702 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.050 -1.649 -2.567 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -1.488 -1.085 -1.448 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -1.029 -1.675 -0.755 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.477 -0.981 -3.508 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -2.133 -3.192 -2.534 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -3.400 -3.631 -3.176 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -3.498 -3.091 -4.043 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -4.558 -3.364 -2.326 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.391 -3.580 -2.629 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.954 -3.802 -3.312 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.720 0.253 -0.166 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.802 0.030 0.659 0.00 0.00 -0.303 N ATOM 24 H LIG 1 4.151 0.777 1.241 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.421 -0.502 -1.091 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.706 -1.090 0.447 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.113 -1.756 1.766 0.00 0.00 -0.023 A ATOM 28 C LIG 1 6.217 -2.627 1.813 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.581 -3.268 3.001 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.835 -3.072 4.159 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.714 -2.248 4.126 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.350 -1.604 2.940 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.869 -0.576 -0.403 0.00 0.00 -0.023 A ATOM 34 C LIG 1 6.907 0.197 0.149 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.944 0.677 -0.658 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.946 0.407 -2.027 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.913 -0.338 -2.592 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.880 -0.825 -1.787 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -3.333 0.630 0.086 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 -4.589 1.342 0.240 0.00 0.00 -0.311 N ATOM 41 H LIG 1 -5.228 1.314 -0.544 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -5.110 1.626 1.487 0.00 0.00 +0.244 C ATOM 43 O LIG 1 -4.531 1.388 2.541 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -6.476 2.219 1.503 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -6.953 3.011 0.449 0.00 0.00 +0.013 A ATOM 46 C LIG 1 -8.245 3.540 0.503 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -9.057 3.291 1.609 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.581 2.517 2.668 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.291 1.986 2.618 0.00 0.00 +0.013 A ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11