REMARK Name = BDB006231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.994 -0.638 -1.393 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.574 -0.015 -0.198 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.214 0.154 -0.374 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.026 0.632 0.293 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.027 0.481 -0.800 0.00 0.00 -0.251 N ATOM 6 C LIG 1 1.460 -0.017 -1.997 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.999 -0.271 -3.063 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.063 -0.212 -1.679 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.008 -0.597 -2.356 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.396 0.854 -0.647 0.00 0.00 +0.081 A ATOM 11 C LIG 1 4.063 0.808 0.595 0.00 0.00 +0.143 A ATOM 12 C LIG 1 5.374 1.279 0.735 0.00 0.00 +0.049 A ATOM 13 C LIG 1 6.068 1.746 -0.377 0.00 0.00 +0.024 A ATOM 14 C LIG 1 5.446 1.743 -1.621 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 6.304 2.317 -2.998 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 4.127 1.302 -1.759 0.00 0.00 +0.047 A BRANCH 11 17 ATOM 17 O LIG 1 3.454 0.272 1.704 0.00 0.00 -0.482 OA BRANCH 17 18 ATOM 18 C LIG 1 3.972 -1.045 2.023 0.00 0.00 +0.309 C BRANCH 18 19 ATOM 19 C LIG 1 3.662 -2.104 1.020 0.00 0.00 +0.211 A ATOM 20 N LIG 1 2.420 -2.454 0.641 0.00 0.00 -0.135 NA ATOM 21 N LIG 1 2.721 -3.363 -0.305 0.00 0.00 -0.176 N ATOM 22 H LIG 1 2.009 -3.825 -0.866 0.00 0.00 +0.214 HD ATOM 23 N LIG 1 4.024 -3.627 -0.464 0.00 0.00 -0.049 NA ATOM 24 N LIG 1 4.642 -2.812 0.379 0.00 0.00 -0.110 NA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 25 ATOM 25 C LIG 1 0.782 2.070 0.713 0.00 0.00 -0.022 A ATOM 26 C LIG 1 0.755 2.387 2.083 0.00 0.00 +0.007 A ATOM 27 C LIG 1 0.537 3.699 2.511 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.348 4.711 1.573 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 0.078 6.325 2.101 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 0.377 4.423 0.212 0.00 0.00 +0.020 A ATOM 31 C LIG 1 0.595 3.111 -0.217 0.00 0.00 +0.007 A ENDBRANCH 4 25 BRANCH 1 33 ATOM 32 C LIG 1 -3.867 -2.181 -0.928 0.00 0.00 +0.145 A ATOM 33 C LIG 1 -3.224 -1.245 -1.752 0.00 0.00 +0.107 A ATOM 34 C LIG 1 -3.747 -0.946 -3.024 0.00 0.00 +0.031 A ATOM 35 C LIG 1 -4.956 -1.501 -3.436 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.634 -2.375 -2.594 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.090 -2.719 -1.352 0.00 0.00 +0.048 A BRANCH 32 39 ATOM 38 C LIG 1 -3.746 -3.682 0.924 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -3.225 -2.562 0.217 0.00 0.00 -0.493 OA ENDBRANCH 32 39 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 C LIG 1 -2.409 0.505 0.949 0.00 0.00 +0.032 C ATOM 41 C LIG 1 -3.887 0.752 0.666 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -2.199 -0.286 2.240 0.00 0.00 +0.014 C ENDBRANCH 2 40 TORSDOF 8