REMARK Name = BDB009749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.580 1.461 0.065 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -0.339 0.282 0.061 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.806 0.666 -0.328 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.271 2.045 0.162 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.315 2.780 1.105 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.307 2.213 2.537 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.117 2.693 0.560 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.862 3.671 0.661 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.054 -0.895 -0.838 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.124 -2.193 -0.294 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.439 -3.293 -1.095 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.673 -3.112 -2.454 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.080 -4.462 -3.439 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.571 -1.845 -3.022 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.252 -0.746 -2.219 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.822 -0.421 0.030 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.478 -1.122 -0.997 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.393 -2.131 -0.696 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.178 -2.980 -1.970 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.674 -2.458 0.627 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.033 -1.771 1.656 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.113 -0.761 1.360 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.080 1.352 0.116 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 2.675 -0.032 0.289 0.00 0.00 +0.100 A ATOM 25 S LIG 1 2.747 -0.743 1.862 0.00 0.00 -0.070 S ATOM 26 C LIG 1 3.529 -2.129 1.206 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.717 -1.938 -0.163 0.00 0.00 +0.079 A ATOM 28 C LIG 1 4.341 -2.957 -0.911 0.00 0.00 +0.029 A ATOM 29 C LIG 1 4.754 -4.132 -0.276 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.559 -4.300 1.091 0.00 0.00 +0.001 A ATOM 31 C LIG 1 3.946 -3.302 1.856 0.00 0.00 +0.017 A ATOM 32 N LIG 1 3.253 -0.735 -0.663 0.00 0.00 -0.242 NA ENDBRANCH 23 24 BRANCH 23 34 ATOM 33 C LIG 1 2.413 1.887 -2.417 0.00 0.00 +0.006 C ATOM 34 C LIG 1 2.823 2.163 -0.982 0.00 0.00 +0.026 C ENDBRANCH 23 34 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.698 4.291 1.159 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.119 4.589 1.562 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.858 3.903 2.246 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.533 5.786 1.103 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.446 5.878 1.449 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 8