REMARK Name = BDB060928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.056 -0.815 0.591 0.00 0.00 +0.082 A ATOM 2 C LIG 1 -0.783 0.284 0.142 0.00 0.00 +0.127 A ATOM 3 N LIG 1 -2.059 -0.221 -0.099 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -2.036 -1.567 0.244 0.00 0.00 +0.140 A ATOM 5 C LIG 1 -3.241 -2.311 0.098 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -4.370 -1.727 -0.368 0.00 0.00 -0.008 A ATOM 7 C LIG 1 -4.342 -0.301 -0.724 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -3.208 0.406 -0.585 0.00 0.00 +0.095 A ATOM 9 N LIG 1 -0.849 -1.942 0.657 0.00 0.00 -0.231 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.585 -2.466 -0.517 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -6.304 -2.636 -1.679 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -6.144 -2.198 -3.078 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -7.399 -3.400 -1.414 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -7.412 -3.749 -0.077 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.321 -3.187 0.459 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -6.034 -3.362 1.903 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 2 17 ATOM 17 N LIG 1 -0.485 1.596 -0.092 0.00 0.00 -0.325 N ATOM 18 H LIG 1 -1.240 2.262 -0.244 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 0.713 2.227 0.433 0.00 0.00 +0.138 C BRANCH 19 20 ATOM 20 C LIG 1 0.723 3.686 0.034 0.00 0.00 -0.030 A ATOM 21 C LIG 1 1.044 4.055 -1.282 0.00 0.00 +0.006 A ATOM 22 C LIG 1 1.037 5.399 -1.663 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.702 6.379 -0.732 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 0.691 8.034 -1.200 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 0.371 6.028 0.576 0.00 0.00 +0.020 A ATOM 26 C LIG 1 0.378 4.684 0.957 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 17 BRANCH 1 27 ATOM 27 C LIG 1 1.379 -0.946 0.972 0.00 0.00 +0.063 C BRANCH 27 28 ATOM 28 C LIG 1 2.269 -1.205 -0.245 0.00 0.00 +0.041 C BRANCH 28 32 ATOM 29 C LIG 1 6.450 -1.279 0.858 0.00 0.00 +0.120 A ATOM 30 C LIG 1 5.644 -2.402 1.053 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.295 -2.384 0.692 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.731 -1.235 0.126 0.00 0.00 -0.047 A ATOM 33 C LIG 1 4.541 -0.109 -0.065 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.893 -0.131 0.297 0.00 0.00 +0.046 A BRANCH 29 36 ATOM 35 C LIG 1 8.617 -0.322 1.060 0.00 0.00 +0.277 C ATOM 36 O LIG 1 7.750 -1.432 1.255 0.00 0.00 -0.495 OA ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 8