REMARK Name = BDB061362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.254 -0.426 0.223 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.931 -0.637 0.289 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.130 0.413 0.497 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.554 1.666 0.633 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.868 1.895 0.531 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.758 0.857 0.325 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.530 -4.115 0.382 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.655 -2.968 1.305 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.393 -1.571 0.693 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.099 -1.510 -0.009 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -2.438 -2.806 -0.245 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -3.494 -3.859 -0.649 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -5.760 -5.785 -1.001 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.822 -4.480 -0.213 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.247 0.250 0.560 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.621 1.194 0.481 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 1.802 -0.719 -0.383 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.319 -0.846 -0.156 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.912 0.202 -0.986 0.00 0.00 -0.296 N ATOM 20 C LIG 1 5.243 0.552 -1.076 0.00 0.00 +0.247 C ATOM 21 O LIG 1 5.693 1.301 -1.939 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 2.945 0.714 -1.943 0.00 0.00 +0.110 C ATOM 23 C LIG 1 1.745 -0.218 -1.830 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 6.187 -0.024 -0.097 0.00 0.00 +0.037 A ATOM 25 C LIG 1 6.068 0.271 1.266 0.00 0.00 +0.014 A ATOM 26 C LIG 1 6.989 -0.263 2.171 0.00 0.00 +0.021 A ATOM 27 C LIG 1 8.027 -1.072 1.706 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 9.160 -1.729 2.823 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 8.161 -1.347 0.344 0.00 0.00 +0.021 A ATOM 30 C LIG 1 7.242 -0.815 -0.563 0.00 0.00 +0.014 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 31 ATOM 31 N LIG 1 -2.386 3.210 0.603 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -3.195 3.236 1.207 0.00 0.00 +0.155 HD BRANCH 31 33 ATOM 33 C LIG 1 -1.713 4.369 0.412 0.00 0.00 +0.146 A ATOM 34 N LIG 1 -0.607 4.561 -0.311 0.00 0.00 -0.158 NA ATOM 35 N LIG 1 -0.348 5.868 -0.199 0.00 0.00 -0.280 N ATOM 36 H LIG 1 0.478 6.231 -0.663 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 -1.272 6.551 0.540 0.00 0.00 +0.035 A ATOM 38 C LIG 1 -1.185 8.007 0.772 0.00 0.00 +0.065 C ATOM 39 C LIG 1 -2.180 5.598 0.946 0.00 0.00 +0.068 A ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 7