REMARK Name = BDB010733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.618 0.456 0.123 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -1.610 -0.436 -0.261 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -2.344 0.261 -1.210 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.394 -0.239 -1.878 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -3.678 -1.500 -1.543 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -3.034 -2.266 -0.635 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -1.873 1.522 -1.383 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.984 -1.742 0.036 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.864 1.639 -0.554 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.822 -2.122 -2.242 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -5.098 -3.406 -1.892 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -6.169 -3.733 -2.662 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -6.745 -4.806 -2.667 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -6.455 -2.628 -3.414 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.202 -2.555 -4.090 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.601 -1.606 -3.148 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.367 -2.608 1.024 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.663 -2.495 2.389 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.043 -3.342 3.303 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.375 -3.207 4.981 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.146 -4.285 2.828 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.160 -4.436 1.518 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.471 -3.609 0.650 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.139 2.769 -0.350 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -0.764 3.838 0.505 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -0.755 5.098 -0.369 0.00 0.00 +0.026 C ATOM 27 C LIG 1 0.469 4.892 -1.235 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.355 3.417 -1.587 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 -2.164 3.569 1.069 0.00 0.00 +0.235 C ATOM 30 F LIG 1 -2.112 2.552 1.976 0.00 0.00 -0.247 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 32 ATOM 31 C LIG 1 0.995 1.246 1.933 0.00 0.00 +0.031 C ATOM 32 C LIG 1 0.526 0.136 0.986 0.00 0.00 +0.091 C BRANCH 32 33 ATOM 33 C LIG 1 1.673 -0.558 0.188 0.00 0.00 +0.012 C ATOM 34 C LIG 1 2.680 -1.282 1.113 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.019 -0.558 1.223 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.703 -0.372 -0.143 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.694 -1.501 -0.432 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.693 -0.244 -1.296 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.378 0.366 -0.823 0.00 0.00 +0.006 C ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 6