REMARK Name = BDB022864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.216 -1.502 -1.994 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.699 -0.255 -1.238 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.999 -0.553 0.174 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -3.257 -0.571 0.778 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -3.378 -0.916 1.956 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.848 -0.920 1.015 0.00 0.00 +0.163 C ATOM 7 C LIG 1 0.428 -0.170 0.686 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.502 0.657 -0.420 0.00 0.00 -0.005 A ATOM 9 C LIG 1 1.711 1.285 -0.606 0.00 0.00 +0.120 A ATOM 10 N LIG 1 2.775 1.105 0.197 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.620 0.286 1.241 0.00 0.00 +0.216 A ATOM 12 N LIG 1 1.486 -0.372 1.506 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -0.674 0.892 -1.317 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -4.478 -0.114 -0.044 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -5.622 0.336 0.903 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.574 -0.808 1.337 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.189 -2.131 0.821 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -7.155 -3.145 1.241 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -6.066 -2.086 -0.628 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.893 -1.201 -1.053 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -6.368 1.544 0.333 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.192 2.804 0.929 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.841 3.933 0.424 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.674 3.820 -0.685 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.857 2.580 -1.290 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.207 1.450 -0.787 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 3.653 0.046 2.119 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.401 -0.786 2.642 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.051 0.157 1.718 0.00 0.00 +0.076 C ATOM 30 C LIG 1 5.524 1.611 1.650 0.00 0.00 +0.039 C ATOM 31 C LIG 1 6.940 1.660 1.090 0.00 0.00 +0.111 C ATOM 32 N LIG 1 6.998 1.088 -0.272 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 5.881 0.211 -0.681 0.00 0.00 +0.111 C ATOM 34 C LIG 1 5.412 -0.665 0.474 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 S LIG 1 8.531 0.811 -0.931 0.00 0.00 +0.035 S ATOM 36 O LIG 1 8.369 0.529 -2.342 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 9.409 1.865 -0.472 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 9.154 -0.704 -0.129 0.00 0.00 +0.148 C ATOM 39 C LIG 1 10.219 -1.419 -0.916 0.00 0.00 +0.029 C ATOM 40 C LIG 1 8.830 -1.994 -0.833 0.00 0.00 +0.029 C ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 6