REMARK Name = BDB005394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.888 -0.790 0.614 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.037 -0.056 -0.229 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.224 -0.425 0.122 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.635 -0.190 -0.266 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.303 -1.188 0.631 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.399 -1.808 1.536 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.630 -2.594 2.440 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.102 -1.323 1.135 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.189 -1.518 1.481 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.719 -1.278 0.754 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.585 -1.321 -0.361 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.117 -1.474 -1.782 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.979 -1.291 -0.153 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.515 -1.273 1.132 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.662 -1.291 2.226 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.318 -1.276 3.817 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.280 -1.299 2.044 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.110 1.232 -0.006 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.046 1.811 1.276 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.497 3.115 1.498 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.019 3.855 0.441 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.572 5.461 0.711 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.095 3.302 -0.834 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.644 1.998 -1.056 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 6.055 -0.695 0.696 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.489 -1.089 -0.451 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.142 -1.133 -0.464 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.345 -0.758 0.605 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.046 -0.395 1.736 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.393 -0.337 1.807 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 8.001 -0.333 1.933 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.431 -0.656 0.671 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.506 -1.555 -1.620 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.399 -2.091 -2.593 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.449 0.924 -1.229 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.270 2.360 -0.738 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.798 0.699 -2.593 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6