REMARK Name = BDB023985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.039 0.589 0.767 0.00 0.00 +0.003 A ATOM 2 C LIG 1 1.185 0.211 0.056 0.00 0.00 +0.023 A ATOM 3 C LIG 1 2.457 0.538 0.540 0.00 0.00 +0.038 A ATOM 4 C LIG 1 2.588 1.266 1.730 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.450 1.637 2.446 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.182 1.293 1.970 0.00 0.00 +0.010 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.870 4.525 0.468 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -4.458 4.071 0.733 0.00 0.00 +0.213 C ATOM 9 N LIG 1 -4.057 2.865 0.171 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -2.638 2.504 0.365 0.00 0.00 +0.146 C ATOM 11 C LIG 1 -2.426 1.056 0.094 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -1.280 0.232 0.256 0.00 0.00 +0.098 A ATOM 13 N LIG 1 -1.532 -1.018 -0.167 0.00 0.00 -0.170 NA ATOM 14 N LIG 1 -2.817 -1.009 -0.568 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -3.383 0.227 -0.453 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -4.759 0.651 -0.805 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -4.785 2.190 -0.925 0.00 0.00 +0.114 C ATOM 18 O LIG 1 -3.712 4.754 1.435 0.00 0.00 -0.276 OA BRANCH 14 19 ATOM 19 C LIG 1 -3.452 -2.222 -1.062 0.00 0.00 +0.135 C ATOM 20 C LIG 1 -4.231 -2.934 0.039 0.00 0.00 +0.186 C ATOM 21 O LIG 1 -3.538 -4.151 0.370 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 -2.281 -4.140 -0.318 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -2.501 -3.300 -1.555 0.00 0.00 +0.057 C ENDBRANCH 14 19 ENDBRANCH 1 12 BRANCH 3 24 ATOM 24 C LIG 1 3.647 0.121 -0.248 0.00 0.00 +0.248 C ATOM 25 N LIG 1 4.708 -0.336 0.512 0.00 0.00 -0.282 N ATOM 26 H LIG 1 4.542 -0.447 1.504 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 3.588 0.185 -1.470 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 5.971 -0.761 0.049 0.00 0.00 +0.034 A ATOM 29 C LIG 1 6.376 -0.692 -1.285 0.00 0.00 +0.024 A ATOM 30 C LIG 1 7.650 -1.130 -1.667 0.00 0.00 +0.020 A ATOM 31 C LIG 1 8.535 -1.640 -0.714 0.00 0.00 +0.052 A ATOM 32 C LIG 1 8.138 -1.708 0.624 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.864 -1.270 1.001 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 9.839 -2.087 -1.104 0.00 0.00 +0.099 C ATOM 35 N LIG 1 10.898 -2.451 -1.412 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 3 24 TORSDOF 5