REMARK Name = BDB005274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.220 -0.403 0.254 0.00 0.00 +0.161 C ATOM 2 N LIG 1 1.980 -1.286 -0.708 0.00 0.00 -0.252 N ATOM 3 C LIG 1 1.095 -2.049 -1.533 0.00 0.00 +0.272 C ATOM 4 O LIG 1 1.351 -2.867 -2.401 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.228 -1.694 -1.087 0.00 0.00 +0.150 A ATOM 6 N LIG 1 -1.498 -2.067 -1.353 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 -2.250 -1.356 -0.515 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.446 -0.577 0.337 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.167 -0.783 -0.082 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 3.376 -1.375 -0.726 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.149 -0.891 0.267 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.534 -0.977 0.261 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.268 -0.433 1.395 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.245 -1.591 -0.774 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.468 -1.700 -0.785 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.400 -2.113 -1.892 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.191 -2.838 -3.240 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.065 -1.998 -1.847 0.00 0.00 +0.050 A ENDBRANCH 2 10 BRANCH 1 22 ATOM 19 C LIG 1 2.077 3.788 -0.329 0.00 0.00 +0.126 A ATOM 20 C LIG 1 1.616 3.038 -1.406 0.00 0.00 +0.042 A ATOM 21 C LIG 1 1.336 1.683 -1.221 0.00 0.00 +0.009 A ATOM 22 C LIG 1 1.513 1.074 0.037 0.00 0.00 -0.021 A ATOM 23 C LIG 1 1.982 1.861 1.107 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.265 3.216 0.926 0.00 0.00 +0.042 A BRANCH 19 26 ATOM 25 C LIG 1 2.581 6.277 -0.651 0.00 0.00 +0.135 C ATOM 26 N LIG 1 2.351 5.136 -0.507 0.00 0.00 -0.350 NA ENDBRANCH 19 26 ENDBRANCH 1 22 BRANCH 7 27 ATOM 27 C LIG 1 -3.703 -1.481 -0.464 0.00 0.00 +0.097 A ATOM 28 C LIG 1 -4.608 -0.443 -0.573 0.00 0.00 +0.230 A ATOM 29 N LIG 1 -5.948 -0.598 -0.504 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -6.399 -1.847 -0.383 0.00 0.00 +0.216 A ATOM 31 N LIG 1 -5.625 -2.928 -0.286 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 -4.291 -2.723 -0.351 0.00 0.00 +0.131 A BRANCH 30 33 ATOM 33 N LIG 1 -7.761 -2.032 -0.307 0.00 0.00 -0.327 N ATOM 34 H LIG 1 -7.971 -2.908 0.151 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -8.220 -1.199 0.030 0.00 0.00 +0.145 HD ENDBRANCH 30 33 BRANCH 28 36 ATOM 36 O LIG 1 -4.104 0.834 -0.740 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 -5.098 1.797 -1.082 0.00 0.00 +0.279 C ENDBRANCH 28 36 ENDBRANCH 7 27 BRANCH 8 38 ATOM 38 C LIG 1 -1.903 0.167 1.508 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -1.770 1.679 1.343 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -1.236 -0.311 2.800 0.00 0.00 +0.030 C ENDBRANCH 8 38 TORSDOF 7