REMARK Name = BDB009915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.021 -0.509 0.014 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.087 0.974 -0.108 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.463 1.508 -0.604 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.031 0.591 -1.686 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.148 -0.840 -1.173 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -0.778 -1.347 -0.770 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.440 -2.491 -1.077 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.280 1.686 1.196 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.424 1.442 2.387 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.085 2.111 3.565 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.961 3.031 3.563 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.378 3.853 5.015 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.667 3.290 2.392 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.326 2.623 1.213 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.395 2.951 -1.098 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.100 3.953 -0.410 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.036 5.281 -0.834 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.905 6.494 0.025 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.274 5.633 -1.944 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.569 4.650 -2.635 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.628 3.319 -2.215 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.366 -1.038 0.404 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 0.577 -1.942 2.671 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.297 -2.248 1.367 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.236 -1.387 -0.837 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 3.692 -1.246 -0.554 0.00 0.00 -0.179 NA ATOM 27 S LIG 1 4.285 0.356 -0.377 0.00 0.00 +0.032 S ATOM 28 O LIG 1 3.525 1.221 -1.253 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 4.441 0.620 1.033 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 5.874 0.028 -1.129 0.00 0.00 +0.186 C ATOM 31 C LIG 1 5.971 -1.488 -1.208 0.00 0.00 +0.041 C ATOM 32 C LIG 1 4.559 -1.986 -1.500 0.00 0.00 +0.111 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -3.127 -0.991 0.001 0.00 0.00 +0.068 C BRANCH 33 34 ATOM 34 C LIG 1 -3.731 -2.373 0.057 0.00 0.00 +0.046 A ATOM 35 N LIG 1 -4.900 -2.545 -0.604 0.00 0.00 -0.218 NA ATOM 36 C LIG 1 -5.447 -3.771 -0.582 0.00 0.00 +0.212 A ATOM 37 C LIG 1 -4.890 -4.859 0.067 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -3.688 -4.669 0.738 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -3.096 -3.410 0.735 0.00 0.00 +0.023 A BRANCH 36 40 ATOM 40 O LIG 1 -6.622 -3.884 -1.263 0.00 0.00 -0.492 OA ATOM 41 H LIG 1 -6.918 -4.802 -1.196 0.00 0.00 +0.294 HD ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9