REMARK Name = BDB018081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.726 -0.610 0.391 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.078 -0.226 1.573 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.569 0.453 2.476 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.402 -0.583 1.685 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.261 0.464 0.956 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.541 -0.330 0.640 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.421 0.305 -0.413 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.669 0.600 0.140 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.680 1.196 -0.582 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.410 1.500 -1.917 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.163 1.205 -2.496 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.631 2.243 -2.878 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.720 0.193 1.466 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.518 0.275 2.078 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.155 0.598 -1.741 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.014 -1.669 0.237 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.523 -0.394 1.867 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.313 -0.880 2.968 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.835 -1.940 1.102 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.300 -2.599 0.325 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.062 -1.570 -0.491 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.454 1.808 1.643 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.518 2.972 0.857 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.391 2.867 -0.476 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.712 4.229 1.431 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.800 5.638 0.445 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.844 4.351 2.811 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.781 3.211 3.610 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.589 1.951 3.032 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.565 0.898 -0.855 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.162 0.957 0.481 0.00 0.00 +0.025 A ATOM 32 C LIG 1 3.916 0.463 0.900 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.009 -0.091 -0.007 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.399 -0.106 -1.356 0.00 0.00 +0.025 A ATOM 35 C LIG 1 4.645 0.392 -1.772 0.00 0.00 +0.025 A BRANCH 30 36 ATOM 36 N LIG 1 6.784 1.464 -1.215 0.00 0.00 -0.334 N ATOM 37 H LIG 1 7.458 1.504 -0.445 0.00 0.00 +0.147 HD BRANCH 36 38 ATOM 38 C LIG 1 7.423 1.101 -2.480 0.00 0.00 +0.222 C BRANCH 38 40 ATOM 39 O LIG 1 9.549 1.732 -1.461 0.00 0.00 -0.249 OA ATOM 40 C LIG 1 8.898 1.508 -2.474 0.00 0.00 +0.322 C BRANCH 40 41 ATOM 41 O LIG 1 9.453 1.557 -3.710 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 8.834 1.372 -4.441 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 43 ATOM 43 C LIG 1 -3.039 -2.726 0.272 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -2.616 -3.926 -0.521 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.444 -3.843 -2.018 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.594 -4.617 -1.440 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 16 43 TORSDOF 8