REMARK Name = BDB011212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.740 -0.168 -1.151 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.014 0.087 0.022 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.272 -0.303 -0.213 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.562 -0.366 0.527 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.409 -1.030 -0.511 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.695 -1.349 -1.687 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.044 -1.957 -2.683 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.364 -0.852 -1.460 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.880 -0.758 -2.076 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.763 -1.394 -0.264 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.782 -1.282 -1.236 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.592 -0.665 -2.596 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.087 -1.718 -0.924 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.402 -2.206 0.341 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.412 -2.266 1.310 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.788 -2.853 2.884 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.109 -1.864 1.016 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.129 0.986 0.925 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.297 2.021 -0.014 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.840 3.250 0.366 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.228 3.457 1.687 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.894 4.971 2.156 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.081 2.443 2.630 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.538 1.212 2.251 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.769 0.734 -1.750 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.503 -0.331 -0.980 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.197 -0.615 -0.800 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.159 0.131 -1.340 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.566 1.196 -2.116 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.856 1.524 -2.331 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 8.020 0.214 -1.408 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.075 1.102 -1.987 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.855 -1.695 -0.003 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.971 -2.479 0.403 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.575 0.656 1.250 0.00 0.00 +0.081 C ATOM 36 C LIG 1 1.187 -0.111 2.513 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.290 2.151 1.374 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6