REMARK Name = BDB023322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.472 0.165 2.435 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.517 1.131 3.519 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.759 -1.225 2.692 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -4.453 2.226 0.621 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -3.546 1.710 1.556 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.582 0.758 1.178 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -2.518 0.297 -0.141 0.00 0.00 +0.148 A ATOM 8 C LIG 1 -3.412 0.824 -1.077 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.370 1.773 -0.701 0.00 0.00 +0.007 A BRANCH 4 11 ATOM 10 C LIG 1 -6.914 2.715 0.865 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -5.491 3.246 1.054 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -5.305 4.580 0.328 0.00 0.00 +0.012 C ENDBRANCH 4 11 BRANCH 7 13 ATOM 13 O LIG 1 -1.551 -0.608 -0.464 0.00 0.00 -0.485 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.817 -1.561 -1.502 0.00 0.00 +0.264 C BRANCH 14 15 ATOM 15 C LIG 1 -2.919 -2.535 -1.161 0.00 0.00 -0.010 A ATOM 16 C LIG 1 -2.881 -3.252 0.043 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -3.893 -4.158 0.362 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.949 -4.364 -0.524 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.992 -3.666 -1.729 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.981 -2.757 -2.049 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 N LIG 1 0.046 0.395 1.802 0.00 0.00 -0.179 N ATOM 22 H LIG 1 0.469 1.232 2.184 0.00 0.00 +0.177 HD ATOM 23 C LIG 1 0.872 -0.616 1.285 0.00 0.00 +0.298 C ATOM 24 O LIG 1 0.521 -1.777 1.141 0.00 0.00 -0.265 OA BRANCH 23 25 ATOM 25 C LIG 1 2.193 -0.127 0.930 0.00 0.00 +0.192 A ATOM 26 O LIG 1 3.141 -1.054 0.570 0.00 0.00 -0.450 OA ATOM 27 C LIG 1 4.288 -0.386 0.279 0.00 0.00 +0.140 A ATOM 28 C LIG 1 4.101 0.977 0.439 0.00 0.00 +0.056 A ATOM 29 C LIG 1 5.190 1.816 0.178 0.00 0.00 +0.136 A ATOM 30 C LIG 1 6.411 1.270 -0.231 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.571 -0.114 -0.395 0.00 0.00 +0.036 A ATOM 32 F LIG 1 5.074 3.144 0.319 0.00 0.00 -0.205 F ATOM 33 C LIG 1 5.488 -0.970 -0.126 0.00 0.00 +0.070 A ATOM 34 C LIG 1 2.753 1.140 0.856 0.00 0.00 +0.066 A BRANCH 31 35 ATOM 35 N LIG 1 7.816 -0.647 -0.795 0.00 0.00 -0.330 N ATOM 36 C LIG 1 8.843 0.012 -1.553 0.00 0.00 +0.106 C ATOM 37 C LIG 1 9.452 -1.376 -1.775 0.00 0.00 +0.038 C ATOM 38 C LIG 1 8.054 -1.908 -1.442 0.00 0.00 +0.106 C ENDBRANCH 31 35 ENDBRANCH 23 25 ENDBRANCH 1 21 TORSDOF 8