REMARK Name = BDB029941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.624 -1.262 -1.207 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.783 -0.317 -0.819 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.664 -0.336 -1.276 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -0.843 -1.388 -1.640 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -1.201 -2.348 -1.672 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -1.195 0.732 -0.884 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -5.377 0.417 -1.108 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.978 0.542 -1.049 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -3.135 -0.537 -1.361 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -3.705 -1.752 -1.736 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -2.927 -2.805 -2.034 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.092 -1.888 -1.799 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -5.799 -3.389 -2.265 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -5.926 -0.813 -1.489 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -9.205 3.417 -0.095 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -7.888 2.882 -0.332 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.583 1.589 -0.654 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -6.209 1.565 -0.779 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -5.691 2.817 -0.537 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -6.723 3.585 -0.272 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 1.098 -2.434 -0.056 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.279 -3.603 -0.309 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.094 -1.782 1.233 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 2.772 -2.788 -0.586 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 3.882 -1.842 -0.110 0.00 0.00 +0.012 C ATOM 26 C LIG 1 4.267 -2.078 1.364 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.922 -0.863 2.028 0.00 0.00 +0.022 C ATOM 28 C LIG 1 5.747 -0.046 1.030 0.00 0.00 +0.074 C ATOM 29 C LIG 1 4.867 0.499 -0.105 0.00 0.00 +0.022 C ATOM 30 C LIG 1 3.632 -0.360 -0.398 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 6.453 1.043 1.688 0.00 0.00 -0.297 N ATOM 32 H LIG 1 5.885 1.780 2.082 0.00 0.00 +0.151 HD ATOM 33 C LIG 1 7.604 0.811 2.383 0.00 0.00 +0.297 C ATOM 34 O LIG 1 8.207 -0.249 2.447 0.00 0.00 -0.253 OA ATOM 35 N LIG 1 8.045 1.926 3.019 0.00 0.00 -0.313 N ATOM 36 H LIG 1 7.947 2.788 2.504 0.00 0.00 +0.146 HD ATOM 37 H LIG 1 8.961 1.796 3.431 0.00 0.00 +0.146 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7