REMARK Name = BDB001329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.200 0.420 0.489 0.00 0.00 +0.091 C ATOM 2 C LIG 1 2.280 -0.790 0.187 0.00 0.00 +0.187 C ATOM 3 C LIG 1 1.207 -0.887 1.323 0.00 0.00 +0.174 C ATOM 4 N LIG 1 -0.069 -1.437 0.832 0.00 0.00 -0.307 N ATOM 5 C LIG 1 -1.089 -0.655 0.352 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -2.155 -1.441 -0.030 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -3.279 -0.772 -0.541 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -4.574 -1.347 -1.034 0.00 0.00 +0.141 C ATOM 9 N LIG 1 -5.309 -0.185 -1.447 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -6.240 -0.184 -1.841 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -4.614 0.993 -1.277 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -5.042 2.092 -1.564 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -3.306 0.649 -0.699 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -2.252 1.515 -0.368 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -1.941 2.908 -0.417 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -0.649 3.074 0.111 0.00 0.00 +0.052 A ATOM 17 N LIG 1 -0.193 1.818 0.482 0.00 0.00 -0.311 N ATOM 18 C LIG 1 1.047 1.567 1.208 0.00 0.00 +0.224 C ATOM 19 C LIG 1 -0.040 4.338 0.206 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -0.750 5.454 -0.244 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.027 5.319 -0.770 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.629 4.059 -0.861 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -1.753 -2.789 0.179 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.390 -4.030 -0.046 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -1.698 -5.222 0.172 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -0.378 -5.193 0.593 0.00 0.00 +0.002 A ATOM 27 C LIG 1 0.278 -3.980 0.828 0.00 0.00 +0.026 A ATOM 28 C LIG 1 -1.140 0.892 0.173 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -0.425 -2.773 0.648 0.00 0.00 +0.053 A ATOM 30 C LIG 1 1.780 -1.692 2.514 0.00 0.00 +0.069 C ATOM 31 O LIG 1 0.945 0.376 1.986 0.00 0.00 -0.328 OA ATOM 32 C LIG 1 2.343 1.690 0.397 0.00 0.00 +0.076 C ENDROOT BRANCH 1 34 ATOM 33 C LIG 1 5.358 1.457 -0.045 0.00 0.00 +0.101 C ATOM 34 N LIG 1 4.359 0.468 -0.428 0.00 0.00 -0.314 NA ATOM 35 H LIG 1 4.805 -0.448 -0.473 0.00 0.00 +0.122 HD ENDBRANCH 1 34 BRANCH 2 36 ATOM 36 O LIG 1 1.654 -0.557 -1.091 0.00 0.00 -0.373 OA ATOM 37 C LIG 1 2.088 -1.448 -2.107 0.00 0.00 +0.194 C ENDBRANCH 2 36 TORSDOF 2