REMARK Name = BDB063351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.160 -0.569 -2.228 0.00 0.00 -0.215 N ATOM 2 C LIG 1 1.916 0.647 -2.855 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.659 1.076 -2.407 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.128 2.288 -2.907 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.858 3.049 -3.820 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.104 2.618 -4.248 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.175 0.103 -1.481 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.649 1.418 -3.781 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.128 -0.896 -1.356 0.00 0.00 +0.049 A ATOM 10 C LIG 1 1.104 -2.122 -0.502 0.00 0.00 +0.066 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.082 0.146 -0.781 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -2.092 -0.850 -0.926 0.00 0.00 +0.173 A ATOM 13 N LIG 1 -3.250 -0.678 -0.209 0.00 0.00 -0.253 N ATOM 14 C LIG 1 -4.063 -1.713 -0.566 0.00 0.00 +0.232 A ATOM 15 N LIG 1 -3.428 -2.509 -1.397 0.00 0.00 -0.137 NA ATOM 16 C LIG 1 -3.462 0.396 0.660 0.00 0.00 +0.203 A ATOM 17 N LIG 1 -2.549 1.321 0.783 0.00 0.00 -0.223 NA ATOM 18 N LIG 1 -2.183 -1.963 -1.627 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 -1.382 1.164 0.059 0.00 0.00 +0.126 A BRANCH 16 20 ATOM 20 N LIG 1 -4.637 0.502 1.367 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -4.713 1.456 1.716 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -4.867 -0.398 2.499 0.00 0.00 +0.178 C BRANCH 22 23 ATOM 23 C LIG 1 -6.230 -0.272 3.081 0.00 0.00 +0.122 A ATOM 24 O LIG 1 -7.195 -1.076 2.549 0.00 0.00 -0.466 OA ATOM 25 C LIG 1 -8.349 -0.801 3.208 0.00 0.00 +0.195 A ATOM 26 C LIG 1 -8.140 0.170 4.159 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -6.769 0.515 4.078 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 7 11 BRANCH 1 28 ATOM 28 S LIG 1 3.658 -1.419 -2.310 0.00 0.00 +0.084 S ATOM 29 O LIG 1 3.332 -2.822 -2.137 0.00 0.00 -0.148 OA ATOM 30 O LIG 1 4.374 -0.958 -3.483 0.00 0.00 -0.148 OA BRANCH 28 35 ATOM 31 C LIG 1 6.691 0.474 2.598 0.00 0.00 +0.044 C ATOM 32 C LIG 1 5.966 0.005 1.369 0.00 0.00 -0.050 A ATOM 33 C LIG 1 5.694 -1.357 1.187 0.00 0.00 +0.005 A ATOM 34 C LIG 1 4.996 -1.794 0.059 0.00 0.00 +0.029 A ATOM 35 C LIG 1 4.551 -0.862 -0.881 0.00 0.00 +0.111 A ATOM 36 C LIG 1 4.816 0.500 -0.712 0.00 0.00 +0.029 A ATOM 37 C LIG 1 5.515 0.929 0.418 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 6