REMARK Name = BDB011670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.526 -0.211 0.250 0.00 0.00 +0.179 C ATOM 2 C LIG 1 0.432 -1.192 -0.097 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.726 -2.383 -0.272 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.872 -0.718 -0.209 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.319 0.617 0.166 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -0.626 1.849 -0.046 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -1.390 3.033 0.079 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -2.685 3.062 0.596 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.281 1.884 0.981 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.756 2.007 -0.531 0.00 0.00 -0.189 N ATOM 11 C LIG 1 -2.609 0.688 0.754 0.00 0.00 +0.025 A ATOM 12 C LIG 1 1.529 0.798 -0.888 0.00 0.00 +0.164 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.889 -0.428 0.984 0.00 0.00 +0.230 C ATOM 14 N LIG 1 2.788 -0.948 0.350 0.00 0.00 -0.301 N ATOM 15 H LIG 1 2.791 -1.902 -0.004 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 3.871 0.687 1.507 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.123 -1.356 1.018 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.237 -1.929 2.429 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 7.535 -1.310 0.582 0.00 0.00 +0.101 C ATOM 20 N LIG 1 6.288 -0.566 0.583 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 6.368 0.261 1.180 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 1.750 3.262 0.129 0.00 0.00 +0.111 S ATOM 23 O LIG 1 1.035 4.511 0.249 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 3.035 3.234 -0.530 0.00 0.00 -0.138 OA BRANCH 22 25 ATOM 25 N LIG 1 2.000 2.661 1.681 0.00 0.00 -0.180 NA ATOM 26 H LIG 1 2.761 1.962 1.621 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.367 3.682 2.677 0.00 0.00 +0.129 C ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 28 ATOM 28 C LIG 1 -1.873 -1.760 -0.558 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 -2.994 -1.366 -1.524 0.00 0.00 -0.019 A ATOM 30 C LIG 1 -4.374 -1.613 -1.188 0.00 0.00 -0.013 A ATOM 31 C LIG 1 -5.385 -1.159 -2.075 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -6.745 -1.346 -1.774 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -7.143 -1.998 -0.612 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.181 -2.477 0.262 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.039 -0.519 -3.265 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.707 -0.348 -3.621 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -4.824 -2.288 -0.022 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -2.677 -0.791 -2.784 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -1.269 -0.584 -3.272 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7