REMARK Name = BDB031802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.116 2.420 -1.099 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.295 2.435 -2.243 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.983 1.960 -2.133 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.441 1.480 -0.949 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.897 1.093 -1.278 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -1.165 1.349 -2.561 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.249 1.481 0.204 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.023 1.847 -3.051 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.003 2.100 -4.031 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.566 1.956 0.109 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.087 -1.778 -0.490 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.876 -0.489 -1.001 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.672 0.559 -0.562 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.728 2.024 -0.892 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.539 2.926 -1.151 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.887 2.539 -0.068 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.382 1.468 0.653 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.167 1.550 1.280 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.289 3.690 -0.058 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.467 2.529 -2.281 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.683 0.292 0.372 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.921 -0.961 0.895 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.105 -2.007 0.455 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.386 -4.054 -0.504 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.237 -2.727 -0.992 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.742 0.586 -0.348 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.383 0.438 0.587 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.952 -0.130 -0.532 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.813 -0.297 0.560 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.329 0.264 2.129 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -5.016 -0.970 0.333 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -5.317 -1.466 -0.886 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.433 -1.253 -1.867 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -3.272 -0.609 -1.748 0.00 0.00 -0.219 NA BRANCH 31 35 ATOM 35 N LIG 1 -5.963 -1.199 1.365 0.00 0.00 -0.312 N ATOM 36 C LIG 1 -7.261 -1.806 1.124 0.00 0.00 +0.119 C ATOM 37 C LIG 1 -7.726 -1.056 2.321 0.00 0.00 +0.049 C ATOM 38 C LIG 1 -8.000 -1.777 3.597 0.00 0.00 +0.172 C ATOM 39 O LIG 1 -9.324 -1.165 3.664 0.00 0.00 -0.378 OA ATOM 40 C LIG 1 -9.098 -0.490 2.390 0.00 0.00 +0.172 C ATOM 41 C LIG 1 -6.536 -0.166 2.208 0.00 0.00 +0.119 C ENDBRANCH 31 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5