REMARK Name = BDB002443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.045 0.130 -0.845 0.00 0.00 -0.275 N ATOM 2 C LIG 1 0.359 1.405 -0.411 0.00 0.00 +0.258 C ATOM 3 O LIG 1 0.002 2.413 -1.028 0.00 0.00 -0.269 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.176 1.515 0.767 0.00 0.00 +0.115 A ATOM 5 C LIG 1 0.864 1.567 2.109 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.067 1.703 2.905 0.00 0.00 +0.155 A ATOM 7 N LIG 1 3.209 1.802 2.203 0.00 0.00 -0.203 NA ATOM 8 S LIG 1 2.860 1.711 0.587 0.00 0.00 +0.019 S BRANCH 6 9 ATOM 9 C LIG 1 2.115 1.758 4.376 0.00 0.00 +0.262 C ATOM 10 O LIG 1 1.119 1.740 5.096 0.00 0.00 -0.269 OA ATOM 11 N LIG 1 3.372 1.834 4.913 0.00 0.00 -0.324 N ATOM 12 H LIG 1 3.487 1.855 5.914 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 4.176 1.838 4.296 0.00 0.00 +0.145 HD ENDBRANCH 6 9 BRANCH 5 14 ATOM 14 N LIG 1 -0.394 1.481 2.615 0.00 0.00 -0.355 N ATOM 15 H LIG 1 -0.534 1.678 3.612 0.00 0.00 +0.142 HD ATOM 16 H LIG 1 -1.211 1.722 2.059 0.00 0.00 +0.142 HD ENDBRANCH 5 14 ENDBRANCH 2 4 BRANCH 1 17 ATOM 17 C LIG 1 -0.099 -1.022 0.068 0.00 0.00 +0.144 C BRANCH 17 21 ATOM 18 C LIG 1 3.742 -2.768 1.049 0.00 0.00 +0.120 A ATOM 19 C LIG 1 2.813 -2.479 2.049 0.00 0.00 +0.046 A ATOM 20 C LIG 1 1.574 -1.917 1.731 0.00 0.00 +0.009 A ATOM 21 C LIG 1 1.249 -1.619 0.401 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.178 -1.931 -0.600 0.00 0.00 +0.009 A ATOM 23 C LIG 1 3.417 -2.497 -0.279 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 5.902 -3.602 0.519 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.914 -3.313 1.498 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 21 ENDBRANCH 1 17 BRANCH 1 26 ATOM 26 C LIG 1 -0.938 0.125 -2.020 0.00 0.00 +0.229 C BRANCH 26 27 ATOM 27 C LIG 1 -0.776 -1.105 -2.861 0.00 0.00 +0.134 A ATOM 28 O LIG 1 0.319 -1.113 -3.686 0.00 0.00 -0.465 OA ATOM 29 C LIG 1 0.299 -2.281 -4.375 0.00 0.00 +0.195 A ATOM 30 C LIG 1 -0.790 -3.034 -4.013 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -1.486 -2.279 -3.040 0.00 0.00 +0.047 A ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 -2.394 0.339 -1.536 0.00 0.00 +0.242 C ATOM 33 N LIG 1 -2.758 1.678 -1.467 0.00 0.00 -0.309 N ATOM 34 H LIG 1 -1.987 2.346 -1.521 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -3.121 -0.570 -1.140 0.00 0.00 -0.273 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.035 2.181 -0.940 0.00 0.00 +0.026 C ATOM 37 C LIG 1 -5.221 1.628 -1.747 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -4.033 3.715 -1.075 0.00 0.00 +0.031 C ATOM 39 C LIG 1 -4.194 1.824 0.546 0.00 0.00 +0.031 C ENDBRANCH 33 36 ENDBRANCH 26 32 ENDBRANCH 1 26 TORSDOF 10