REMARK Name = BDB059046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.628 0.148 0.021 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.243 -0.901 0.755 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.062 -0.941 2.146 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.268 0.000 2.799 0.00 0.00 +0.143 A ATOM 5 C LIG 1 -0.637 1.023 2.080 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -0.815 1.074 0.691 0.00 0.00 +0.052 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.490 1.086 -2.347 0.00 0.00 +0.241 C ATOM 8 N LIG 1 -1.786 0.170 -1.384 0.00 0.00 -0.280 N ATOM 9 H LIG 1 -2.092 -0.703 -1.787 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -1.361 0.721 -3.515 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -2.318 3.169 -1.298 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -1.398 2.531 -2.038 0.00 0.00 +0.060 C ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 2 13 ATOM 13 N LIG 1 -3.006 -1.946 0.202 0.00 0.00 -0.330 N ATOM 14 C LIG 1 -2.208 -2.982 -0.469 0.00 0.00 +0.129 C BRANCH 13 15 ATOM 15 C LIG 1 -4.287 -1.576 -0.440 0.00 0.00 +0.120 C BRANCH 15 16 ATOM 16 C LIG 1 -5.428 -1.328 0.580 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 N LIG 1 -6.165 -2.542 1.024 0.00 0.00 -0.307 NA ATOM 18 C LIG 1 -7.327 -2.146 1.826 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.312 -3.435 1.813 0.00 0.00 +0.104 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 4 20 ATOM 20 O LIG 1 -1.109 -0.035 4.165 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -0.357 -1.185 4.563 0.00 0.00 +0.277 C ENDBRANCH 4 20 BRANCH 5 22 ATOM 22 N LIG 1 0.227 1.917 2.746 0.00 0.00 -0.281 N ATOM 23 H LIG 1 0.099 1.894 3.751 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 1.601 2.029 2.532 0.00 0.00 +0.221 A ATOM 25 N LIG 1 2.146 1.645 1.368 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 3.489 1.698 1.211 0.00 0.00 +0.147 A ATOM 27 C LIG 1 4.301 2.146 2.244 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 6.017 2.221 2.145 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.656 2.530 3.398 0.00 0.00 +0.137 A ATOM 30 N LIG 1 2.319 2.477 3.567 0.00 0.00 -0.221 NA BRANCH 26 31 ATOM 31 N LIG 1 4.092 1.234 0.008 0.00 0.00 -0.298 N ATOM 32 H LIG 1 4.881 1.853 -0.236 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 3.518 0.615 -1.129 0.00 0.00 +0.043 A ATOM 34 C LIG 1 4.199 0.636 -2.370 0.00 0.00 +0.032 A ATOM 35 C LIG 1 3.642 -0.011 -3.488 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.428 -0.680 -3.394 0.00 0.00 +0.001 A ATOM 37 C LIG 1 1.773 -0.738 -2.171 0.00 0.00 +0.002 A ATOM 38 C LIG 1 2.326 -0.118 -1.048 0.00 0.00 +0.024 A BRANCH 34 39 ATOM 39 P LIG 1 5.755 1.469 -2.546 0.00 0.00 +0.112 P ATOM 40 O LIG 1 6.107 2.401 -1.407 0.00 0.00 -0.317 OA ATOM 41 C LIG 1 5.806 2.377 -4.097 0.00 0.00 +0.086 C ATOM 42 C LIG 1 7.043 0.227 -2.751 0.00 0.00 +0.086 C ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 12