REMARK Name = BDB016906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.117 -0.062 1.159 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.341 -0.781 0.253 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.712 -1.436 -0.426 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.065 -0.398 0.459 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.272 -0.661 -0.085 0.00 0.00 +0.161 C ATOM 6 N LIG 1 1.086 0.266 0.781 0.00 0.00 -0.252 N ATOM 7 C LIG 1 0.254 0.996 1.700 0.00 0.00 +0.272 C ATOM 8 O LIG 1 0.569 1.824 2.539 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -1.086 0.527 1.446 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.347 0.741 1.896 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.480 0.345 0.734 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.197 1.262 1.417 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.585 1.295 1.312 0.00 0.00 -0.280 N ATOM 14 C LIG 1 5.311 0.418 0.528 0.00 0.00 +0.164 A ATOM 15 N LIG 1 6.594 0.693 0.625 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 6.732 1.760 1.477 0.00 0.00 -0.128 NA ATOM 17 C LIG 1 4.601 -0.581 -0.208 0.00 0.00 -0.004 A ATOM 18 C LIG 1 5.307 -1.587 -1.080 0.00 0.00 +0.047 C ATOM 19 C LIG 1 5.528 2.118 1.885 0.00 0.00 +0.204 A ATOM 20 C LIG 1 3.251 -0.601 -0.093 0.00 0.00 +0.032 A BRANCH 19 21 ATOM 21 C LIG 1 5.193 3.220 2.806 0.00 0.00 +0.408 C ATOM 22 F LIG 1 4.358 4.118 2.215 0.00 0.00 -0.201 F ATOM 23 F LIG 1 4.537 2.761 3.906 0.00 0.00 -0.201 F ENDBRANCH 19 21 ENDBRANCH 6 11 BRANCH 5 24 ATOM 24 C LIG 1 0.339 -0.368 -1.574 0.00 0.00 -0.021 A ATOM 25 C LIG 1 0.316 -1.436 -2.490 0.00 0.00 +0.007 A ATOM 26 C LIG 1 0.357 -1.196 -3.865 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.413 0.112 -4.340 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 0.463 0.405 -6.034 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.424 1.183 -3.451 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.382 0.945 -2.075 0.00 0.00 +0.007 A ENDBRANCH 5 24 BRANCH 1 32 ATOM 31 C LIG 1 -5.363 -1.025 0.467 0.00 0.00 +0.225 A ATOM 32 C LIG 1 -4.577 -0.183 1.264 0.00 0.00 +0.079 A ATOM 33 C LIG 1 -5.254 0.586 2.221 0.00 0.00 +0.018 A ATOM 34 C LIG 1 -6.637 0.497 2.349 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -7.315 -0.368 1.511 0.00 0.00 +0.114 A ATOM 36 N LIG 1 -6.711 -1.130 0.575 0.00 0.00 -0.221 NA BRANCH 31 38 ATOM 37 C LIG 1 -5.625 -2.591 -1.265 0.00 0.00 +0.279 C ATOM 38 O LIG 1 -4.725 -1.801 -0.490 0.00 0.00 -0.479 OA ENDBRANCH 31 38 ENDBRANCH 1 32 TORSDOF 5