REMARK Name = BDB023695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 -2.043 -0.860 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.401 -2.081 -0.194 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.477 -2.775 0.553 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.482 -1.959 -1.170 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.233 -3.283 -1.286 0.00 0.00 +0.047 C ATOM 6 C LIG 1 0.621 -1.720 -2.454 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.056 -1.533 -3.583 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 -0.731 -1.810 -2.142 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.182 -0.401 1.596 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.079 -1.723 1.200 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -2.134 -2.272 -0.154 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -2.401 -3.768 0.044 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -1.780 -4.069 1.405 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.020 -2.783 2.197 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -2.162 -0.120 2.796 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -0.376 -4.311 1.242 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -0.284 -5.255 1.011 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -2.292 0.684 0.505 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -6.494 0.764 -2.412 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -5.489 0.659 -1.332 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -5.865 0.328 -0.091 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -4.708 0.330 0.667 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -3.648 0.648 -0.125 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -4.096 0.869 -1.406 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -1.928 2.126 0.957 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -0.459 2.224 1.382 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -2.833 2.728 2.038 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.409 -0.800 -0.819 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.252 -0.232 -1.789 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.118 0.822 -1.468 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.186 1.336 -0.167 0.00 0.00 -0.016 A ATOM 32 C LIG 1 3.360 0.759 0.807 0.00 0.00 +0.009 A ATOM 33 C LIG 1 2.490 -0.291 0.489 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 5.095 2.440 0.163 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.042 2.337 1.185 0.00 0.00 +0.119 A ATOM 36 N LIG 1 6.907 3.318 1.542 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 6.829 4.472 0.847 0.00 0.00 +0.111 A ATOM 38 C LIG 1 5.933 4.688 -0.185 0.00 0.00 +0.020 A ATOM 39 C LIG 1 5.059 3.658 -0.529 0.00 0.00 +0.011 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7