REMARK Name = BDB005405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.836 0.880 0.369 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.944 -0.173 0.551 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.294 0.348 0.480 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.690 -0.088 0.561 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.362 1.233 0.344 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.440 2.318 0.285 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.645 3.519 0.258 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.142 1.686 0.329 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.170 2.038 0.289 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.780 1.376 0.371 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.480 2.300 -0.437 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.843 3.154 -1.503 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.880 2.419 -0.302 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.594 1.602 0.569 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.914 0.654 1.317 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.782 -0.377 2.386 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.526 0.537 1.220 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.056 -1.134 -0.474 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.435 -2.422 -0.060 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.763 -3.405 -0.998 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.714 -3.109 -2.358 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.116 -4.321 -3.511 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.339 -1.840 -2.789 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.010 -0.857 -1.853 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 6.000 0.654 0.369 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.357 -0.214 -0.420 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.011 -0.126 -0.431 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.288 0.770 0.338 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.067 1.628 1.089 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.415 1.586 1.137 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 8.025 1.513 1.148 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.371 0.528 0.360 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.305 -0.963 -1.277 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.136 -1.799 -2.078 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.244 -1.589 0.829 0.00 0.00 +0.089 C ATOM 36 C LIG 1 0.695 -2.304 2.043 0.00 0.00 +0.027 C ATOM 37 C LIG 1 2.163 -2.025 1.945 0.00 0.00 +0.027 C ENDBRANCH 2 35 TORSDOF 6