REMARK Name = BDB060816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.988 0.639 -3.194 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.140 -0.115 -1.912 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -3.310 -0.002 -1.079 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -3.244 -0.786 0.065 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.317 -0.772 0.972 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.384 -0.004 0.650 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -5.376 0.731 -0.478 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -1.778 -1.678 0.098 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -4.377 0.781 -1.365 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -1.206 -0.980 -1.360 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.574 1.556 -0.753 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -7.679 1.565 0.117 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -8.813 2.348 -0.141 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -8.864 3.182 -1.256 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -7.806 3.140 -2.162 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.672 2.358 -1.905 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -10.040 3.870 -1.572 0.00 0.00 -0.358 N ATOM 18 H LIG 1 -10.607 4.105 -0.763 0.00 0.00 +0.142 HD ATOM 19 H LIG 1 -9.896 4.667 -2.185 0.00 0.00 +0.142 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 5 20 ATOM 20 N LIG 1 -4.331 -1.539 2.152 0.00 0.00 -0.310 N ATOM 21 C LIG 1 -5.697 -1.797 2.659 0.00 0.00 +0.134 C ATOM 22 C LIG 1 -5.612 -2.688 3.908 0.00 0.00 +0.178 C ATOM 23 O LIG 1 -4.807 -2.080 4.933 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -3.478 -1.836 4.442 0.00 0.00 +0.178 C ATOM 25 C LIG 1 -3.488 -0.925 3.203 0.00 0.00 +0.134 C ENDBRANCH 5 20 BRANCH 10 26 ATOM 26 C LIG 1 0.157 -1.381 -1.871 0.00 0.00 +0.127 C BRANCH 26 27 ATOM 27 N LIG 1 1.241 -0.831 -1.046 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 1.403 0.631 -1.187 0.00 0.00 +0.104 C ATOM 29 C LIG 1 2.794 1.113 -1.643 0.00 0.00 +0.123 C ATOM 30 N LIG 1 3.885 0.488 -0.898 0.00 0.00 -0.293 N ATOM 31 C LIG 1 5.137 1.117 -0.916 0.00 0.00 +0.282 C ATOM 32 O LIG 1 5.313 2.121 -1.606 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 3.678 -0.910 -0.512 0.00 0.00 +0.123 C ATOM 34 C LIG 1 2.500 -1.560 -1.263 0.00 0.00 +0.104 C BRANCH 31 35 ATOM 35 C LIG 1 6.191 0.557 -0.086 0.00 0.00 +0.191 A ATOM 36 O LIG 1 7.471 0.573 -0.573 0.00 0.00 -0.449 OA ATOM 37 C LIG 1 8.289 0.025 0.371 0.00 0.00 +0.148 A ATOM 38 C LIG 1 7.536 -0.350 1.481 0.00 0.00 +0.022 A ATOM 39 C LIG 1 8.187 -0.942 2.578 0.00 0.00 +0.012 A ATOM 40 C LIG 1 9.572 -1.143 2.518 0.00 0.00 +0.002 A ATOM 41 C LIG 1 10.301 -0.764 1.389 0.00 0.00 +0.017 A ATOM 42 C LIG 1 9.670 -0.171 0.279 0.00 0.00 +0.079 A ATOM 43 C LIG 1 6.195 0.008 1.184 0.00 0.00 +0.063 A BRANCH 42 44 ATOM 44 C LIG 1 10.431 0.249 -0.914 0.00 0.00 +0.245 C ATOM 45 O LIG 1 10.130 1.225 -1.586 0.00 0.00 -0.270 OA ATOM 46 N LIG 1 11.511 -0.522 -1.253 0.00 0.00 -0.325 N ATOM 47 H LIG 1 11.626 -1.463 -0.905 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 11.941 -0.297 -2.142 0.00 0.00 +0.145 HD ENDBRANCH 42 44 ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 7