REMARK Name = BDB013323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.332 -0.425 0.482 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.699 0.487 -0.068 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.088 0.211 0.582 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.450 -1.286 0.678 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.339 -2.280 0.270 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.343 -2.472 -1.261 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.037 -1.768 0.717 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.878 -2.538 1.177 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.356 1.978 0.034 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.163 2.731 -1.138 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.140 4.093 -1.070 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.252 4.717 0.169 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.624 6.394 0.251 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.065 3.991 1.342 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.240 2.630 1.275 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.231 1.004 -0.046 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.963 1.909 0.742 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.003 2.654 0.184 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.881 3.761 1.165 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.334 2.509 -1.160 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.620 1.611 -1.952 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.576 0.864 -1.399 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.761 0.006 0.600 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 3.483 0.843 2.301 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.194 0.065 2.081 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.712 -0.873 -0.265 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.757 -0.043 -0.889 0.00 0.00 -0.193 NA ATOM 28 H LIG 1 3.468 0.677 -1.550 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 5.250 -0.715 -1.233 0.00 0.00 +0.027 S ATOM 30 O LIG 1 5.976 0.300 -1.962 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 5.771 -1.308 -0.023 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 4.835 -2.019 -2.373 0.00 0.00 +0.214 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.660 -3.631 0.976 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.688 -4.777 0.831 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -0.395 -5.566 1.716 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -0.228 -4.972 -0.415 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 0.370 -5.742 -0.306 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10