REMARK Name = BDB039538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.036 -0.833 -0.074 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -4.472 -1.980 -0.624 0.00 0.00 +0.249 C ATOM 3 O LIG 1 -5.062 -2.865 -1.211 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -3.025 -1.918 -0.362 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -2.778 -0.696 0.270 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.495 -0.387 0.629 0.00 0.00 +0.130 A ATOM 7 O LIG 1 -1.102 0.768 1.242 0.00 0.00 -0.490 OA ATOM 8 C LIG 1 0.248 0.472 1.679 0.00 0.00 +0.240 C ATOM 9 C LIG 1 0.838 -0.643 0.779 0.00 0.00 +0.036 C ATOM 10 C LIG 1 1.588 -0.069 -0.436 0.00 0.00 +0.030 C ATOM 11 C LIG 1 2.948 0.523 -0.054 0.00 0.00 +0.086 C ATOM 12 N LIG 1 3.768 -0.447 0.685 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 3.092 -0.908 1.903 0.00 0.00 +0.086 C ATOM 14 C LIG 1 1.762 -1.583 1.562 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -0.455 -1.266 0.352 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.695 -2.486 -0.286 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -2.008 -2.823 -0.646 0.00 0.00 +0.054 A ATOM 18 CL LIG 1 -2.287 -4.330 -1.422 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.028 0.088 0.429 0.00 0.00 +0.148 C ENDROOT BRANCH 1 26 ATOM 20 O LIG 1 -9.485 2.250 -0.918 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.628 1.383 -0.778 0.00 0.00 +0.219 C ATOM 22 N LIG 1 -7.699 1.141 -1.758 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -7.733 1.784 -2.538 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -6.481 0.526 -1.574 0.00 0.00 +0.240 C ATOM 25 O LIG 1 -5.545 0.766 -2.333 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 -6.406 -0.434 -0.374 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -7.102 0.211 0.821 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -8.548 0.517 0.458 0.00 0.00 +0.098 C ENDBRANCH 1 26 BRANCH 12 29 ATOM 29 C LIG 1 5.099 0.095 1.015 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 C LIG 1 5.971 0.321 -0.200 0.00 0.00 -0.008 A ATOM 31 C LIG 1 6.457 1.578 -0.606 0.00 0.00 +0.070 A ATOM 32 C LIG 1 7.260 1.763 -1.728 0.00 0.00 +0.020 A ATOM 33 C LIG 1 7.510 3.153 -1.764 0.00 0.00 +0.142 A ATOM 34 N LIG 1 6.924 3.809 -0.761 0.00 0.00 -0.181 NA ATOM 35 C LIG 1 7.620 0.656 -2.513 0.00 0.00 +0.011 A ATOM 36 C LIG 1 7.154 -0.609 -2.143 0.00 0.00 +0.001 A ATOM 37 N LIG 1 6.297 2.835 -0.080 0.00 0.00 -0.277 N ATOM 38 H LIG 1 5.769 3.098 0.744 0.00 0.00 +0.189 HD ATOM 39 C LIG 1 6.350 -0.768 -1.013 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 12 29 TORSDOF 3