REMARK Name = BDB052722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.091 1.735 0.514 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -1.303 1.156 0.761 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -2.099 2.299 0.637 0.00 0.00 +0.102 A ATOM 4 C LIG 1 -3.432 1.885 0.872 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.555 0.501 1.136 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -1.563 3.476 0.356 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 -2.013 -0.395 1.135 0.00 0.00 -0.079 S ATOM 8 N LIG 1 -0.231 3.106 0.274 0.00 0.00 -0.262 N ATOM 9 H LIG 1 0.500 3.786 0.071 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.312 1.732 0.270 0.00 0.00 +0.249 C ATOM 11 N LIG 1 1.120 1.065 0.501 0.00 0.00 -0.266 N ATOM 12 H LIG 1 1.113 0.078 0.731 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 2.406 2.944 0.092 0.00 0.00 -0.270 OA BRANCH 10 17 ATOM 14 C LIG 1 5.946 -0.632 0.298 0.00 0.00 +0.030 A ATOM 15 C LIG 1 4.719 -1.190 -0.105 0.00 0.00 +0.024 A ATOM 16 C LIG 1 3.531 -0.447 -0.130 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.540 0.889 0.273 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.744 1.468 0.676 0.00 0.00 +0.015 A ATOM 19 C LIG 1 5.923 0.711 0.699 0.00 0.00 +0.024 A BRANCH 14 24 ATOM 20 C LIG 1 10.576 -1.986 -0.877 0.00 0.00 +0.105 C ATOM 21 N LIG 1 9.658 -0.870 -1.094 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 9.287 -0.213 0.180 0.00 0.00 +0.103 C ATOM 23 C LIG 1 8.293 -1.001 1.070 0.00 0.00 +0.120 C ATOM 24 N LIG 1 7.093 -1.427 0.320 0.00 0.00 -0.327 N ATOM 25 C LIG 1 7.434 -2.133 -0.938 0.00 0.00 +0.120 C ATOM 26 C LIG 1 8.426 -1.304 -1.792 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -4.763 -0.275 1.414 0.00 0.00 +0.251 C ATOM 28 N LIG 1 -5.946 0.360 1.089 0.00 0.00 -0.304 N ATOM 29 H LIG 1 -5.900 1.171 0.490 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -4.754 -1.409 1.887 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 -7.234 -0.319 1.150 0.00 0.00 +0.104 C ATOM 32 C LIG 1 -7.681 -0.662 -0.259 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -8.683 0.076 -0.919 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -9.040 -0.268 -2.232 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -8.402 -1.318 -2.893 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.406 -2.042 -2.246 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.439 1.184 -0.229 0.00 0.00 +0.035 C ATOM 38 C LIG 1 -8.739 1.712 1.020 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -7.048 -1.718 -0.939 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -8.254 0.557 1.892 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 5