REMARK Name = BDB016896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.936 -0.542 0.349 0.00 0.00 +0.141 A ATOM 2 N LIG 1 2.137 0.513 0.786 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.465 1.408 1.122 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.859 0.103 0.634 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.502 0.623 0.826 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.296 -0.564 0.345 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.439 -1.630 -0.100 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -0.735 -2.725 -0.549 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.902 -1.144 0.114 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.180 -1.562 -0.059 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.690 -0.636 0.400 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.401 -1.655 -0.129 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.789 -1.660 -0.050 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.527 -0.660 0.553 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.808 -0.941 0.465 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.931 -2.138 -0.201 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.823 0.438 1.138 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -5.539 1.571 1.829 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.722 -2.566 -0.507 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.386 -3.816 -1.224 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.469 0.428 1.058 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.725 1.904 0.041 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.894 1.902 -1.355 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.077 3.099 -2.053 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.086 4.309 -1.364 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.309 5.782 -2.222 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.909 4.333 0.017 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.725 3.137 0.717 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 29 C LIG 1 7.153 -0.662 0.265 0.00 0.00 +0.214 A ATOM 30 N LIG 1 6.459 -1.752 -0.115 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 5.106 -1.655 -0.069 0.00 0.00 +0.126 A ATOM 32 C LIG 1 4.401 -0.523 0.341 0.00 0.00 +0.036 A ATOM 33 C LIG 1 5.163 0.584 0.725 0.00 0.00 +0.018 A ATOM 34 C LIG 1 6.557 0.514 0.688 0.00 0.00 +0.068 A BRANCH 29 36 ATOM 35 C LIG 1 9.070 -1.917 -0.203 0.00 0.00 +0.279 C ATOM 36 O LIG 1 8.533 -0.677 0.247 0.00 0.00 -0.480 OA ENDBRANCH 29 36 ENDBRANCH 1 32 TORSDOF 4