REMARK Name = BDB023814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.051 1.552 0.933 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.552 0.326 1.276 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.631 0.063 0.448 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.373 -1.168 0.650 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.881 -1.891 1.723 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.412 -3.156 2.157 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -2.820 -3.346 3.561 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -2.602 -4.825 3.884 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -3.737 -2.717 4.624 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.482 -2.581 3.486 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -1.756 -1.521 2.458 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -4.316 -1.529 -0.046 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.769 1.158 -0.449 0.00 0.00 +0.014 A ATOM 14 N LIG 1 -1.047 -0.447 2.276 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -1.774 2.063 -0.118 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.720 1.396 -1.522 0.00 0.00 -0.013 A ATOM 17 C LIG 1 -4.387 2.626 -1.619 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -5.310 2.879 -2.651 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -5.561 1.873 -3.594 0.00 0.00 +0.147 A ATOM 20 C LIG 1 -4.893 0.644 -3.496 0.00 0.00 +0.084 A ATOM 21 CL LIG 1 -5.189 -0.599 -4.659 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 -3.978 0.405 -2.471 0.00 0.00 +0.032 A BRANCH 18 23 ATOM 23 C LIG 1 -5.958 4.224 -2.654 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -5.679 5.075 -1.817 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -6.878 4.489 -3.625 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -7.098 3.801 -4.338 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.313 5.399 -3.651 0.00 0.00 +0.145 HD ENDBRANCH 18 23 BRANCH 19 28 ATOM 28 O LIG 1 -6.454 2.074 -4.621 0.00 0.00 -0.505 OA ATOM 29 H LIG 1 -6.483 1.245 -5.141 0.00 0.00 +0.292 HD ENDBRANCH 19 28 ENDBRANCH 13 16 BRANCH 1 30 ATOM 30 C LIG 1 0.041 2.229 1.605 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.804 0.566 1.457 0.00 0.00 -0.283 N ATOM 32 H LIG 1 1.134 0.024 2.008 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.384 1.819 1.038 0.00 0.00 +0.237 C ATOM 34 O LIG 1 2.008 2.578 0.301 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 5.194 -0.220 0.036 0.00 0.00 +0.127 A ATOM 36 N LIG 1 5.406 -1.444 0.557 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 4.451 -1.986 1.343 0.00 0.00 +0.235 A ATOM 38 F LIG 1 4.709 -3.210 1.833 0.00 0.00 -0.182 F ATOM 39 C LIG 1 3.256 -1.365 1.663 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 2.119 -2.153 2.692 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 3.023 -0.093 1.143 0.00 0.00 +0.060 A ATOM 42 C LIG 1 4.016 0.475 0.338 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 5.856 2.555 -1.851 0.00 0.00 +0.030 C ATOM 44 C LIG 1 5.723 1.040 -2.013 0.00 0.00 +0.097 C ATOM 45 N LIG 1 6.190 0.362 -0.768 0.00 0.00 -0.308 N ATOM 46 C LIG 1 7.378 -0.490 -0.979 0.00 0.00 +0.135 C ATOM 47 C LIG 1 7.152 -1.453 -2.159 0.00 0.00 +0.179 C ATOM 48 O LIG 1 6.641 -0.833 -3.354 0.00 0.00 -0.376 OA ATOM 49 C LIG 1 6.550 0.591 -3.247 0.00 0.00 +0.182 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7