REMARK Name = BDB033996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.784 1.042 -0.547 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.355 2.973 -2.043 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.243 2.383 -0.800 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -0.617 2.580 -0.296 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.043 2.513 -2.948 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.441 4.816 -3.566 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.420 4.271 -2.149 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.217 0.498 0.795 0.00 0.00 +0.107 C BRANCH 8 9 ATOM 9 N LIG 1 -1.243 0.667 0.995 0.00 0.00 -0.292 NA BRANCH 9 10 ATOM 10 C LIG 1 -1.619 0.446 2.410 0.00 0.00 +0.120 C BRANCH 10 11 ATOM 11 C LIG 1 -1.370 -0.936 2.985 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -2.384 -1.906 2.989 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -2.151 -3.179 3.514 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.904 -3.499 4.045 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.109 -2.544 4.059 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.123 -1.270 3.538 0.00 0.00 +0.005 A ENDBRANCH 10 11 ENDBRANCH 9 10 BRANCH 9 17 ATOM 17 C LIG 1 -2.049 -0.155 0.076 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 -2.572 0.641 -1.102 0.00 0.00 -0.033 A ATOM 19 C LIG 1 -2.224 0.299 -2.415 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -2.724 1.030 -3.494 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.592 2.098 -3.275 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.958 2.440 -1.975 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.450 1.717 -0.894 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 2.329 1.052 -0.529 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 2.901 -0.319 -0.335 0.00 0.00 +0.081 A ATOM 26 S LIG 1 3.226 -1.331 -1.681 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.755 -2.578 -0.618 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.649 -2.125 0.699 0.00 0.00 +0.079 A ATOM 29 C LIG 1 4.028 -2.988 1.748 0.00 0.00 +0.030 A ATOM 30 C LIG 1 4.500 -4.272 1.454 0.00 0.00 +0.022 A ATOM 31 C LIG 1 4.596 -4.697 0.133 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 5.178 -6.282 -0.206 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 4.228 -3.864 -0.927 0.00 0.00 +0.037 A ATOM 34 N LIG 1 3.165 -0.838 0.846 0.00 0.00 -0.244 NA ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10