REMARK Name = BDB011587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 -0.513 0.126 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.315 0.096 -0.398 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.237 -0.590 0.120 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.225 -0.374 -0.026 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.943 -1.555 0.544 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.353 -2.513 1.378 0.00 0.00 +0.313 C ATOM 7 N LIG 1 0.002 -2.443 1.566 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.449 -3.161 2.115 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -1.959 -3.446 1.909 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.777 -1.559 0.900 0.00 0.00 +0.150 A ATOM 11 N LIG 1 2.121 -1.511 0.934 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.331 -1.678 0.217 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.349 -1.671 1.194 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -4.093 -1.506 2.668 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.688 -1.827 0.787 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.020 -1.959 -0.561 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.012 -1.950 -1.517 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -5.412 -2.109 -3.183 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -3.679 -1.814 -1.137 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -1.684 0.932 0.646 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.446 1.916 -0.030 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -2.906 1.766 -1.456 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.842 3.077 0.663 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.486 3.275 1.995 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.980 4.707 2.810 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.739 2.320 2.668 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.346 1.159 2.001 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 4.557 -0.623 -1.222 0.00 0.00 +0.131 A ATOM 29 C LIG 1 3.840 -0.131 -0.123 0.00 0.00 +0.060 A ATOM 30 C LIG 1 4.502 0.682 0.809 0.00 0.00 +0.034 A ATOM 31 C LIG 1 5.840 1.044 0.612 0.00 0.00 +0.053 A ATOM 32 C LIG 1 6.527 0.585 -0.517 0.00 0.00 +0.022 A ATOM 33 C LIG 1 5.885 -0.247 -1.436 0.00 0.00 +0.047 A BRANCH 28 35 ATOM 34 C LIG 1 4.166 -2.800 -1.839 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.952 -1.422 -2.159 0.00 0.00 -0.494 OA ENDBRANCH 28 35 BRANCH 31 36 ATOM 36 C LIG 1 6.503 1.888 1.562 0.00 0.00 +0.099 C ATOM 37 N LIG 1 7.038 2.579 2.326 0.00 0.00 -0.191 NA ENDBRANCH 31 36 ENDBRANCH 1 29 BRANCH 2 38 ATOM 38 C LIG 1 1.227 1.271 -1.262 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.881 1.092 -2.630 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.690 2.553 -0.570 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6