REMARK Name = BDB009592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.832 0.643 0.757 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.839 -0.633 -0.001 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.140 -1.690 0.620 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.371 -1.036 1.280 0.00 0.00 +0.023 C ATOM 5 C LIG 1 1.624 0.371 0.743 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.407 1.233 1.043 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.524 2.385 1.455 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.229 -1.253 -0.149 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.770 -1.452 -1.430 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -4.035 -2.023 -1.586 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.769 -2.399 -0.464 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -6.328 -3.101 -0.657 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -4.251 -2.208 0.815 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.986 -1.638 0.973 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 0.520 -2.764 -0.398 0.00 0.00 -0.041 A ATOM 16 C LIG 1 1.450 -2.532 -1.423 0.00 0.00 +0.024 A ATOM 17 C LIG 1 1.749 -3.535 -2.349 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 2.888 -3.227 -3.603 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 1.129 -4.779 -2.272 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.202 -5.023 -1.262 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.101 -4.024 -0.334 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -1.986 1.588 0.635 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -1.781 2.492 -0.602 0.00 0.00 +0.328 C ATOM 24 O LIG 1 -1.093 2.183 -1.571 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.533 3.625 -0.523 0.00 0.00 -0.464 OA BRANCH 25 27 ATOM 26 C LIG 1 -3.440 4.138 -2.707 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -2.436 4.524 -1.637 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 -2.260 2.341 1.955 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -3.748 2.570 2.199 0.00 0.00 +0.006 C ENDBRANCH 22 28 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.891 0.994 1.345 0.00 0.00 +0.110 C BRANCH 30 31 ATOM 31 C LIG 1 4.156 0.411 0.756 0.00 0.00 +0.232 C ATOM 32 N LIG 1 5.328 0.851 1.383 0.00 0.00 -0.190 N ATOM 33 H LIG 1 5.302 1.534 2.135 0.00 0.00 +0.176 HD ATOM 34 O LIG 1 4.167 -0.343 -0.205 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 S LIG 1 6.823 0.168 1.175 0.00 0.00 +0.042 S ATOM 36 O LIG 1 6.711 -1.261 1.355 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 7.706 0.952 2.015 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 7.214 0.540 -0.523 0.00 0.00 +0.218 C ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10