REMARK Name = BDB043565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.774 -0.118 -0.910 0.00 0.00 -0.284 N ATOM 2 C LIG 1 0.120 -1.167 -0.322 0.00 0.00 +0.140 C ATOM 3 C LIG 1 1.590 -0.709 -0.049 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.057 0.155 -1.083 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 1.279 1.340 -1.217 0.00 0.00 +0.148 C ATOM 6 C LIG 1 1.833 2.034 -2.473 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -0.221 1.046 -1.466 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -0.917 1.871 -2.064 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.442 -1.761 0.970 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -0.714 -0.950 2.087 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.191 -1.509 3.275 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.387 -2.885 3.363 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.968 -3.574 4.828 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.105 -3.706 2.275 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.628 -3.148 1.087 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.558 -1.883 0.018 0.00 0.00 -0.015 A ATOM 17 C LIG 1 2.962 -2.560 -1.144 0.00 0.00 +0.026 A ATOM 18 C LIG 1 3.827 -3.651 -1.059 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 4.305 -4.473 -2.493 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.303 -4.082 0.177 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.913 -3.415 1.337 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.047 -2.322 1.259 0.00 0.00 +0.006 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.138 -0.499 -1.425 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.968 -1.546 -2.516 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.101 -2.392 -3.049 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.983 -3.042 -2.288 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.142 -0.790 -0.317 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.767 -0.070 -0.562 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -5.597 -0.664 0.475 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.151 -0.252 -1.949 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.065 2.187 0.316 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.686 1.745 -0.216 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.409 2.532 -1.505 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.625 2.068 0.839 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.336 2.294 0.005 0.00 0.00 +0.099 C BRANCH 35 36 ATOM 36 C LIG 1 2.714 2.590 0.540 0.00 0.00 +0.045 A ATOM 37 N LIG 1 3.143 1.819 1.571 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 4.387 2.060 2.060 0.00 0.00 +0.126 A ATOM 39 C LIG 1 5.226 3.052 1.578 0.00 0.00 +0.077 A ATOM 40 C LIG 1 4.760 3.848 0.532 0.00 0.00 +0.018 A ATOM 41 C LIG 1 3.489 3.617 0.007 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 6.570 3.289 2.133 0.00 0.00 +0.338 C ATOM 43 O LIG 1 7.350 4.145 1.760 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 6.880 2.446 3.133 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 7.787 2.712 3.397 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11