REMARK Name = BDB031187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.129 -0.409 2.145 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.706 -1.631 2.384 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -2.567 -1.770 2.903 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.019 -2.571 1.675 0.00 0.00 +0.117 A ATOM 5 C LIG 1 -0.004 -1.894 1.025 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -0.097 -0.545 1.336 0.00 0.00 -0.226 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.966 -2.517 0.104 0.00 0.00 +0.266 C ATOM 8 N LIG 1 2.056 -1.766 -0.351 0.00 0.00 -0.296 N ATOM 9 C LIG 1 2.910 -2.335 -1.392 0.00 0.00 +0.109 C ATOM 10 C LIG 1 3.376 -1.251 -2.359 0.00 0.00 +0.029 C ATOM 11 C LIG 1 4.165 -0.139 -1.641 0.00 0.00 +0.041 C ATOM 12 C LIG 1 3.886 -0.103 -0.131 0.00 0.00 +0.029 C ATOM 13 C LIG 1 2.439 -0.461 0.185 0.00 0.00 +0.109 C ATOM 14 O LIG 1 0.796 -3.681 -0.265 0.00 0.00 -0.268 OA BRANCH 11 15 ATOM 15 C LIG 1 5.656 -0.262 -1.870 0.00 0.00 +0.044 A ATOM 16 N LIG 1 6.214 -1.484 -1.702 0.00 0.00 -0.259 NA ATOM 17 C LIG 1 7.555 -1.587 -1.853 0.00 0.00 +0.114 A ATOM 18 C LIG 1 8.388 -0.524 -2.174 0.00 0.00 -0.032 A ATOM 19 C LIG 1 9.867 -0.706 -2.288 0.00 0.00 +0.045 C ATOM 20 C LIG 1 7.795 0.727 -2.323 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.416 0.863 -2.176 0.00 0.00 +0.024 A ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 24 ATOM 22 C LIG 1 -3.953 0.492 1.987 0.00 0.00 +0.227 C ATOM 23 N LIG 1 -2.891 1.380 2.221 0.00 0.00 -0.288 N ATOM 24 C LIG 1 -1.616 0.875 2.732 0.00 0.00 +0.144 C ATOM 25 C LIG 1 -1.751 0.944 4.242 0.00 0.00 +0.063 C ATOM 26 C LIG 1 -2.484 2.277 4.416 0.00 0.00 +0.134 C ATOM 27 C LIG 1 -3.272 2.484 3.104 0.00 0.00 +0.140 C ATOM 28 O LIG 1 -4.097 -0.546 2.630 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 O LIG 1 -1.550 3.334 4.628 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -0.939 3.384 3.873 0.00 0.00 +0.210 HD ENDBRANCH 26 29 BRANCH 22 31 ATOM 31 C LIG 1 -4.917 0.962 0.885 0.00 0.00 +0.146 C BRANCH 31 35 ATOM 32 C LIG 1 -3.043 0.763 -2.271 0.00 0.00 +0.255 A ATOM 33 N LIG 1 -3.679 1.932 -2.383 0.00 0.00 -0.040 NA ATOM 34 O LIG 1 -4.407 2.061 -1.210 0.00 0.00 -0.355 OA ATOM 35 C LIG 1 -4.191 0.971 -0.420 0.00 0.00 +0.153 A ATOM 36 C LIG 1 -3.317 0.119 -1.056 0.00 0.00 +0.115 A BRANCH 32 38 ATOM 37 C LIG 1 -2.171 1.109 -4.402 0.00 0.00 +0.279 C ATOM 38 O LIG 1 -2.238 0.286 -3.247 0.00 0.00 -0.478 OA ENDBRANCH 32 38 ENDBRANCH 31 35 BRANCH 31 39 ATOM 39 C LIG 1 -6.233 0.146 0.857 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -7.320 0.880 0.061 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -6.097 -1.287 0.323 0.00 0.00 +0.008 C ENDBRANCH 31 39 ENDBRANCH 22 31 ENDBRANCH 1 24 TORSDOF 8