REMARK Name = BDB020336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.260 1.480 -0.579 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.932 1.544 -0.185 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.390 0.801 0.955 0.00 0.00 +0.143 C ATOM 4 C LIG 1 0.902 0.418 0.773 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.096 1.486 0.140 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.204 1.346 -0.342 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -1.793 2.315 -0.831 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.766 2.780 -0.005 0.00 0.00 +0.127 C ATOM 9 C LIG 1 2.102 2.615 -0.740 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.731 2.196 -1.456 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.357 0.072 2.171 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.618 -1.216 2.581 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.215 -1.828 2.038 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.258 0.874 2.869 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.165 -1.696 3.868 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.019 -3.174 3.766 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.142 -4.245 4.429 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.253 -5.619 3.935 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.902 -5.275 3.268 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.059 -3.863 3.170 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.973 0.518 0.126 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 10.570 0.477 -0.940 0.00 0.00 +0.044 C ATOM 23 C LIG 1 9.099 0.534 -0.621 0.00 0.00 -0.046 A ATOM 24 C LIG 1 8.584 1.367 0.404 0.00 0.00 -0.026 A ATOM 25 C LIG 1 9.492 2.232 1.242 0.00 0.00 +0.045 C ATOM 26 C LIG 1 7.195 1.355 0.654 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 6.511 2.296 1.943 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 6.349 0.559 -0.129 0.00 0.00 +0.152 A ATOM 29 C LIG 1 6.853 -0.260 -1.133 0.00 0.00 +0.048 A ATOM 30 C LIG 1 8.223 -0.267 -1.377 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 -1.901 -0.042 -0.253 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 N LIG 1 -2.098 -0.721 -1.566 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 -0.947 -1.540 -1.938 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 C LIG 1 -2.626 0.110 -2.671 0.00 0.00 +0.057 C ATOM 35 C LIG 1 -3.579 -0.761 -3.528 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -3.932 -0.063 -4.837 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -2.699 0.154 -5.714 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.391 0.231 -4.924 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -1.591 0.859 -3.549 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.161 0.003 0.647 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -4.419 0.676 0.094 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -5.533 0.822 1.143 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -6.108 -0.527 1.604 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 -7.241 -0.477 2.540 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 -8.437 0.109 1.947 0.00 0.00 +0.104 C ATOM 46 C LIG 1 -6.906 0.181 3.799 0.00 0.00 +0.104 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 13