REMARK Name = BDB023989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.590 -0.623 0.887 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.428 0.098 0.579 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.796 -0.243 1.166 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.856 -1.289 2.096 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.300 -2.000 2.419 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.516 -1.671 1.815 0.00 0.00 +0.010 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.859 -5.114 -1.880 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -5.109 -4.268 -1.887 0.00 0.00 +0.213 C ATOM 9 N LIG 1 -5.025 -3.006 -1.312 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -3.888 -2.603 -0.460 0.00 0.00 +0.146 C ATOM 11 C LIG 1 -3.841 -1.123 -0.315 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -2.857 -0.268 0.252 0.00 0.00 +0.098 A ATOM 13 N LIG 1 -3.221 1.018 0.121 0.00 0.00 -0.170 NA ATOM 14 N LIG 1 -4.410 0.993 -0.510 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -4.827 -0.276 -0.772 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.065 -0.717 -1.462 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -6.272 -2.221 -1.192 0.00 0.00 +0.114 C ATOM 18 O LIG 1 -6.141 -4.702 -2.400 0.00 0.00 -0.276 OA BRANCH 14 19 ATOM 19 C LIG 1 -5.082 2.229 -0.828 0.00 0.00 +0.135 C ATOM 20 C LIG 1 -4.242 3.238 -1.591 0.00 0.00 +0.186 C ATOM 21 O LIG 1 -4.877 4.515 -1.389 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 -5.737 4.412 -0.245 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -5.516 3.046 0.372 0.00 0.00 +0.057 C ENDBRANCH 14 19 ENDBRANCH 1 12 BRANCH 3 24 ATOM 24 C LIG 1 2.007 0.544 0.800 0.00 0.00 +0.248 C ATOM 25 N LIG 1 3.173 -0.196 0.708 0.00 0.00 -0.282 N ATOM 26 H LIG 1 3.086 -1.200 0.787 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.879 1.742 0.582 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 4.469 0.282 0.425 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.489 -0.668 0.296 0.00 0.00 +0.023 A ATOM 30 C LIG 1 6.803 -0.274 0.024 0.00 0.00 +0.007 A ATOM 31 C LIG 1 7.125 1.081 -0.119 0.00 0.00 -0.026 A ATOM 32 C LIG 1 6.103 2.030 0.010 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.788 1.633 0.281 0.00 0.00 +0.023 A BRANCH 31 34 ATOM 34 C LIG 1 8.541 1.510 -0.410 0.00 0.00 +0.180 C BRANCH 34 35 ATOM 35 N LIG 1 9.431 1.210 0.696 0.00 0.00 -0.248 N ATOM 36 N LIG 1 10.362 0.238 0.603 0.00 0.00 -0.158 NA ATOM 37 C LIG 1 10.960 0.337 1.794 0.00 0.00 +0.245 A ATOM 38 N LIG 1 10.467 1.309 2.617 0.00 0.00 -0.223 NA ATOM 39 C LIG 1 9.505 1.842 1.899 0.00 0.00 +0.219 A ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 3 24 TORSDOF 6