REMARK Name = BDB027274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.835 -1.243 -0.947 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.182 -2.023 -0.058 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.920 -1.666 0.284 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.230 -0.551 -0.194 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.939 0.274 -1.085 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.245 -0.093 -1.468 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.838 -2.535 -1.946 0.00 0.00 +0.155 A ATOM 8 C LIG 1 6.300 -2.747 -0.676 0.00 0.00 +0.165 A ATOM 9 F LIG 1 7.029 -3.359 0.271 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.008 -2.334 -0.354 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.201 -1.681 -1.299 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.748 -1.479 -2.580 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.049 -1.897 -2.902 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.682 -2.810 -3.429 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.116 -2.984 -2.136 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.060 -0.247 0.201 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.398 -0.154 1.629 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -2.508 -1.163 2.098 0.00 0.00 +0.059 C ATOM 19 C LIG 1 -2.713 -2.261 1.028 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -2.950 -1.734 -0.386 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.158 -0.475 -0.735 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -2.057 -1.866 3.335 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 -1.816 -1.180 4.051 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -1.197 -2.380 3.140 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -3.827 -0.369 2.445 0.00 0.00 +0.136 C ATOM 26 C LIG 1 -4.988 -1.263 2.894 0.00 0.00 +0.040 C BRANCH 25 27 ATOM 27 O LIG 1 -4.263 0.399 1.315 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 -4.902 1.618 1.675 0.00 0.00 +0.194 C ENDBRANCH 25 27 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 29 ATOM 29 C LIG 1 0.361 1.562 -1.633 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -0.063 2.496 -0.603 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -1.249 3.179 -0.589 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -1.227 3.902 0.592 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.367 4.670 0.881 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -3.386 4.679 -0.008 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -3.262 3.932 -1.127 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -0.032 3.720 1.261 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -2.231 3.151 -1.507 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 0.644 2.876 0.509 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -2.495 5.438 2.034 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.601 5.662 2.457 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -3.151 6.197 1.905 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9