REMARK Name = BDB027253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 -1.124 -1.146 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.588 -0.876 -1.148 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.478 -1.946 -0.933 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.988 -3.235 -0.723 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.660 -3.487 -0.711 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.182 -2.447 -0.921 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.860 -4.404 -0.488 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.428 -5.461 0.338 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.238 -6.570 0.568 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -2.796 -7.555 1.363 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.492 -6.657 -0.019 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.271 -7.724 0.202 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.948 -5.639 -0.844 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.136 -4.522 -1.078 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.634 1.324 -0.628 0.00 0.00 +0.041 C ATOM 16 C LIG 1 1.784 0.032 -0.388 0.00 0.00 +0.127 C ATOM 17 N LIG 1 0.699 -0.070 -1.404 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.209 -0.155 -2.786 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.016 1.096 -3.115 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.138 1.311 -2.097 0.00 0.00 +0.025 C BRANCH 15 21 ATOM 21 N LIG 1 1.822 2.548 -0.456 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 0.938 2.409 -0.961 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 1.515 2.590 0.524 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 3.870 1.377 0.298 0.00 0.00 +0.119 C BRANCH 24 28 ATOM 25 C LIG 1 4.649 1.570 3.989 0.00 0.00 +0.128 C ATOM 26 N LIG 1 4.728 1.435 2.555 0.00 0.00 -0.318 N ATOM 27 H LIG 1 5.597 1.690 2.104 0.00 0.00 +0.148 HD ATOM 28 C LIG 1 3.580 1.408 1.788 0.00 0.00 +0.215 C ATOM 29 O LIG 1 2.453 1.397 2.268 0.00 0.00 -0.276 OA ENDBRANCH 24 28 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 C LIG 1 -2.139 0.517 -1.344 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -2.051 1.339 -0.150 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -1.703 2.662 -0.125 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -1.839 3.042 1.200 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.526 4.375 1.510 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -1.102 5.189 0.517 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -1.021 4.682 -0.733 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -2.271 1.984 1.973 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -1.307 3.432 -1.153 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -2.390 0.980 1.129 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -1.607 4.897 2.798 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -0.992 5.693 2.910 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -1.565 4.175 3.510 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8