REMARK Name = BDB052885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.476 2.015 1.240 0.00 0.00 -0.321 N ATOM 2 C LIG 1 -0.249 1.724 -0.041 0.00 0.00 +0.125 C ATOM 3 C LIG 1 -0.968 3.018 -0.523 0.00 0.00 +0.106 C ATOM 4 N LIG 1 -1.862 3.628 0.484 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -2.216 4.509 0.113 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.078 3.906 1.702 0.00 0.00 +0.100 C ATOM 7 C LIG 1 -0.364 2.660 2.272 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.457 -0.753 2.398 0.00 0.00 +0.121 A ATOM 9 C LIG 1 2.437 -0.433 3.285 0.00 0.00 +0.047 A ATOM 10 C LIG 1 1.450 0.487 2.910 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.441 1.083 1.639 0.00 0.00 +0.030 A ATOM 12 C LIG 1 2.475 0.719 0.760 0.00 0.00 +0.027 A ATOM 13 C LIG 1 3.466 -0.198 1.126 0.00 0.00 +0.047 A BRANCH 8 14 ATOM 14 O LIG 1 4.434 -1.659 2.705 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 5.271 -1.240 3.791 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 6.371 -0.294 3.318 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 7.265 -0.938 2.261 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 8.276 -0.015 1.849 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 7.874 0.797 0.736 0.00 0.00 +0.198 C BRANCH 19 21 ATOM 20 C LIG 1 7.142 0.198 -1.630 0.00 0.00 +0.125 A ATOM 21 C LIG 1 8.072 0.076 -0.580 0.00 0.00 +0.020 A ATOM 22 C LIG 1 9.236 -0.693 -0.777 0.00 0.00 +0.009 A ATOM 23 C LIG 1 9.462 -1.352 -1.984 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.530 -1.245 -3.012 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.376 -0.472 -2.837 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 5.115 1.173 -2.439 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.046 0.982 -1.378 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 C LIG 1 -1.220 0.531 0.103 0.00 0.00 +0.252 C BRANCH 28 29 ATOM 29 O LIG 1 -1.692 0.094 -1.176 0.00 0.00 -0.490 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.989 0.304 -1.556 0.00 0.00 +0.118 C ATOM 31 C LIG 1 -3.304 -0.350 -2.814 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -4.417 -0.060 -3.507 0.00 0.00 -0.018 C ATOM 33 C LIG 1 -5.369 1.000 -3.001 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -6.785 0.910 -3.585 0.00 0.00 +0.011 C ATOM 35 C LIG 1 -7.724 0.031 -2.773 0.00 0.00 +0.016 C ATOM 36 C LIG 1 -7.673 0.415 -1.296 0.00 0.00 +0.085 C ATOM 37 N LIG 1 -6.336 0.262 -0.704 0.00 0.00 -0.294 NA ATOM 38 C LIG 1 -5.359 1.111 -1.439 0.00 0.00 +0.090 C ATOM 39 C LIG 1 -3.951 0.974 -0.891 0.00 0.00 +0.038 C BRANCH 37 40 ATOM 40 C LIG 1 -5.926 -1.154 -0.578 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 C LIG 1 -6.881 -2.045 0.242 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 N LIG 1 -6.299 -3.352 0.512 0.00 0.00 -0.314 N ATOM 43 H LIG 1 -5.338 -3.374 0.831 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -7.098 -4.428 0.829 0.00 0.00 +0.210 C ATOM 45 O LIG 1 -8.325 -4.403 0.802 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 -6.333 -5.661 1.231 0.00 0.00 +0.109 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15